Molecule SMILES: C1C(=CC(=O)N1)CO
Rotational constants A, B, C (GHz): 4.67256, 1.34188, 1.05621
Dipole moment mu (Debye): 5.874
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1052.4325
Zero-point vibrational energy (Hartree): 0.118894
Internal energy at 0 K (Hartree): -399.839836
Internal energy at 298.15 K (Hartree): -399.831742
Enthalpy at 298.15 K (Hartree): -399.830798
Free energy at 298.15 K (Hartree): -399.873904
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1500.4028844141
Atomization energy at 298.15 K (kcal/mol): -1508.6552552731
Atomization enthalpy at 298.15 K (kcal/mol): -1516.95280678
Atomization free energy at 298.15 K (kcal/mol): -1401.145393321