Molecule SMILES: CC(=NO)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.69841, 1.07277, 0.95099
Dipole moment mu (Debye): 1.8756
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1254.1323
Zero-point vibrational energy (Hartree): 0.14575
Internal energy at 0 K (Hartree): -438.970048
Internal energy at 298.15 K (Hartree): -438.961378
Enthalpy at 298.15 K (Hartree): -438.960434
Free energy at 298.15 K (Hartree): -439.004173
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1677.9214154601
Atomization energy at 298.15 K (kcal/mol): -1688.478626876
Atomization enthalpy at 298.15 K (kcal/mol): -1698.554538889
Atomization free energy at 298.15 K (kcal/mol): -1556.201612203