Molecule SMILES: c1(=O)[nH]c(=O)[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 2.02009, 2.01999, 1.01002
Dipole moment mu (Debye): 0.0008
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1041.3649
Zero-point vibrational energy (Hartree): 0.080931
Internal energy at 0 K (Hartree): -506.08897
Internal energy at 298.15 K (Hartree): -506.081981
Enthalpy at 298.15 K (Hartree): -506.081037
Free energy at 298.15 K (Hartree): -506.120828
Heat capacity at 298.15 K (cal/mol K): 25.883
Atomization energy at 0 K (kcal/mol): -1319.3470851351
Atomization energy at 298.15 K (kcal/mol): -1325.625940189
Atomization enthalpy at 298.15 K (kcal/mol): -1332.143876172
Atomization free energy at 298.15 K (kcal/mol): -1235.445366781