Molecule SMILES: CCc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.11612, 1.35911, 1.14582
Dipole moment mu (Debye): 3.4017
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1025.9339
Zero-point vibrational energy (Hartree): 0.120493
Internal energy at 0 K (Hartree): -396.03629
Internal energy at 298.15 K (Hartree): -396.028644
Enthalpy at 298.15 K (Hartree): -396.0277
Free energy at 298.15 K (Hartree): -396.06867
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1462.804427661
Atomization energy at 298.15 K (kcal/mol): -1471.337295043
Atomization enthalpy at 298.15 K (kcal/mol): -1479.63484655
Atomization free energy at 298.15 K (kcal/mol): -1362.1275112101