Molecule SMILES: c1c(con1)OC=O
Rotational constants A, B, C (GHz): 7.88009, 1.17712, 1.05814
Dipole moment mu (Debye): 1.0998
Isotropic polarizability alpha (Bohr^3): 53.86
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1000.8041
Zero-point vibrational energy (Hartree): 0.07181
Internal energy at 0 K (Hartree): -434.532949
Internal energy at 298.15 K (Hartree): -434.526443
Enthalpy at 298.15 K (Hartree): -434.525499
Free energy at 298.15 K (Hartree): -434.564606
Heat capacity at 298.15 K (cal/mol K): 22.365
Atomization energy at 0 K (kcal/mol): -1171.837916996
Atomization energy at 298.15 K (kcal/mol): -1177.531933662
Atomization enthalpy at 298.15 K (kcal/mol): -1183.457501149
Atomization free energy at 298.15 K (kcal/mol): -1097.5534015761