Molecule SMILES: O=CC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 2.95365, 1.6396, 1.33677
Dipole moment mu (Debye): 3.0839
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1002.1708
Zero-point vibrational energy (Hartree): 0.161488
Internal energy at 0 K (Hartree): -385.867298
Internal energy at 298.15 K (Hartree): -385.860293
Enthalpy at 298.15 K (Hartree): -385.859349
Free energy at 298.15 K (Hartree): -385.898595
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1898.7248898171
Atomization energy at 298.15 K (kcal/mol): -1911.2167114801
Atomization enthalpy at 298.15 K (kcal/mol): -1921.885619498
Atomization free energy at 298.15 K (kcal/mol): -1769.1091408131