Molecule SMILES: CC(=NO)C12CC1OC2
Rotational constants A, B, C (GHz): 3.45346, 1.07705, 0.96048
Dipole moment mu (Debye): 1.6148
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1258.3555
Zero-point vibrational energy (Hartree): 0.145343
Internal energy at 0 K (Hartree): -438.997757
Internal energy at 298.15 K (Hartree): -438.988632
Enthalpy at 298.15 K (Hartree): -438.987688
Free energy at 298.15 K (Hartree): -439.032996
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1695.309062341
Atomization energy at 298.15 K (kcal/mol): -1705.580757162
Atomization enthalpy at 298.15 K (kcal/mol): -1715.656669175
Atomization free energy at 298.15 K (kcal/mol): -1574.28830411