Molecule SMILES: CC1C2CC2C(=O)C1C
Rotational constants A, B, C (GHz): 2.26034, 1.68675, 1.18997
Dipole moment mu (Debye): 3.1062
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1121.7276
Zero-point vibrational energy (Hartree): 0.183104
Internal energy at 0 K (Hartree): -387.1182
Internal energy at 298.15 K (Hartree): -387.109479
Enthalpy at 298.15 K (Hartree): -387.108535
Free energy at 298.15 K (Hartree): -387.151255
Heat capacity at 298.15 K (cal/mol K): 34.024
Atomization energy at 0 K (kcal/mol): -2055.8255330211
Atomization energy at 298.15 K (kcal/mol): -2069.0176547281
Atomization enthalpy at 298.15 K (kcal/mol): -2080.872554756
Atomization free energy at 298.15 K (kcal/mol): -1913.9419830671