Molecule SMILES: C(=O)Oc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.54988, 1.14364, 0.88122
Dipole moment mu (Debye): 4.5363
Isotropic polarizability alpha (Bohr^3): 58.55
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1188.21
Zero-point vibrational energy (Hartree): 0.077831
Internal energy at 0 K (Hartree): -505.952682
Internal energy at 298.15 K (Hartree): -505.944929
Enthalpy at 298.15 K (Hartree): -505.943985
Free energy at 298.15 K (Hartree): -505.98576
Heat capacity at 298.15 K (cal/mol K): 27.061
Atomization energy at 0 K (kcal/mol): -1233.825138543
Atomization energy at 298.15 K (kcal/mol): -1239.624576721
Atomization enthalpy at 298.15 K (kcal/mol): -1246.142512704
Atomization free energy at 298.15 K (kcal/mol): -1150.688981169