Molecule SMILES: CC1C2CC2C1C(C)=O
Rotational constants A, B, C (GHz): 2.48672, 1.40567, 1.18434
Dipole moment mu (Debye): 2.6033
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1173.7214
Zero-point vibrational energy (Hartree): 0.181365
Internal energy at 0 K (Hartree): -387.084366
Internal energy at 298.15 K (Hartree): -387.075102
Enthalpy at 298.15 K (Hartree): -387.074158
Free energy at 298.15 K (Hartree): -387.118713
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -2034.5943935151
Atomization energy at 298.15 K (kcal/mol): -2047.4457778351
Atomization enthalpy at 298.15 K (kcal/mol): -2059.300677863
Atomization free energy at 298.15 K (kcal/mol): -1893.5215851891