Molecule SMILES: c1cnoc(=O)c1O
Rotational constants A, B, C (GHz): 3.59814, 2.38411, 1.43397
Dipole moment mu (Debye): 3.4973
Isotropic polarizability alpha (Bohr^3): 56.5
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 767.4281
Zero-point vibrational energy (Hartree): 0.073088
Internal energy at 0 K (Hartree): -434.54994
Internal energy at 298.15 K (Hartree): -434.543961
Enthalpy at 298.15 K (Hartree): -434.543016
Free energy at 298.15 K (Hartree): -434.580083
Heat capacity at 298.15 K (cal/mol K): 22.48
Atomization energy at 0 K (kcal/mol): -1182.499922415
Atomization energy at 298.15 K (kcal/mol): -1188.5246363241
Atomization enthalpy at 298.15 K (kcal/mol): -1194.4495763021
Atomization free energy at 298.15 K (kcal/mol): -1107.265358369