Molecule SMILES: CC1C2CC(C)C1C2=O
Rotational constants A, B, C (GHz): 2.34064, 1.56177, 1.25187
Dipole moment mu (Debye): 3.0158
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1117.8953
Zero-point vibrational energy (Hartree): 0.18353
Internal energy at 0 K (Hartree): -387.100096
Internal energy at 298.15 K (Hartree): -387.091619
Enthalpy at 298.15 K (Hartree): -387.090675
Free energy at 298.15 K (Hartree): -387.132665
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -2044.4651100851
Atomization energy at 298.15 K (kcal/mol): -2057.8103439881
Atomization enthalpy at 298.15 K (kcal/mol): -2069.665244016
Atomization free energy at 298.15 K (kcal/mol): -1902.276590757