Molecule SMILES: CC1C2CC1(CO)C2
Rotational constants A, B, C (GHz): 3.27664, 1.65863, 1.37783
Dipole moment mu (Debye): 1.4543
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 991.1457
Zero-point vibrational energy (Hartree): 0.177235
Internal energy at 0 K (Hartree): -348.951087
Internal energy at 298.15 K (Hartree): -348.942922
Enthalpy at 298.15 K (Hartree): -348.941978
Free energy at 298.15 K (Hartree): -348.983508
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1854.808672452
Atomization energy at 298.15 K (kcal/mol): -1867.4605089101
Atomization enthalpy at 298.15 K (kcal/mol): -1878.723040442
Atomization free energy at 298.15 K (kcal/mol): -1721.654400197