Molecule SMILES: CC1C2C(C1=O)C2(C)O
Rotational constants A, B, C (GHz): 2.79056, 1.251, 1.10465
Dipole moment mu (Debye): 2.4653
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1187.8336
Zero-point vibrational energy (Hartree): 0.156774
Internal energy at 0 K (Hartree): -423.019088
Internal energy at 298.15 K (Hartree): -423.009924
Enthalpy at 298.15 K (Hartree): -423.00898
Free energy at 298.15 K (Hartree): -423.052442
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1857.2986281641
Atomization energy at 298.15 K (kcal/mol): -1868.4350303871
Atomization enthalpy at 298.15 K (kcal/mol): -1879.1039384051
Atomization free energy at 298.15 K (kcal/mol): -1728.717641501