Molecule SMILES: CC(=NO)C1(CC1)O
Rotational constants A, B, C (GHz): 3.44618, 1.50915, 1.23497
Dipole moment mu (Debye): 0.8852
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1012.1215
Zero-point vibrational energy (Hartree): 0.139406
Internal energy at 0 K (Hartree): -400.943819
Internal energy at 298.15 K (Hartree): -400.934945
Enthalpy at 298.15 K (Hartree): -400.934
Free energy at 298.15 K (Hartree): -400.977403
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1565.3105328471
Atomization energy at 298.15 K (kcal/mol): -1574.850552174
Atomization enthalpy at 298.15 K (kcal/mol): -1584.333468182
Atomization free energy at 298.15 K (kcal/mol): -1452.378365626