Molecule SMILES: O=CC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 3.52141, 1.32663, 1.13627
Dipole moment mu (Debye): 3.0515
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1106.9318
Zero-point vibrational energy (Hartree): 0.160651
Internal energy at 0 K (Hartree): -385.887992
Internal energy at 298.15 K (Hartree): -385.880517
Enthalpy at 298.15 K (Hartree): -385.879573
Free energy at 298.15 K (Hartree): -385.919786
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1911.710561063
Atomization energy at 298.15 K (kcal/mol): -1923.9074534961
Atomization enthalpy at 298.15 K (kcal/mol): -1934.576361514
Atomization free energy at 298.15 K (kcal/mol): -1782.406684032