Molecule SMILES: CC1CC(NC=O)C1O
Rotational constants A, B, C (GHz): 3.83075, 0.89697, 0.81552
Dipole moment mu (Debye): 2.6721
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1452.1378
Zero-point vibrational energy (Hartree): 0.170284
Internal energy at 0 K (Hartree): -440.302422
Internal energy at 298.15 K (Hartree): -440.292704
Enthalpy at 298.15 K (Hartree): -440.29176
Free energy at 298.15 K (Hartree): -440.337841
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1886.146471912
Atomization energy at 298.15 K (kcal/mol): -1897.8231593841
Atomization enthalpy at 298.15 K (kcal/mol): -1909.0850634071
Atomization free energy at 298.15 K (kcal/mol): -1751.8677035291