Molecule SMILES: C1CC2C3CC=CC23O1
Rotational constants A, B, C (GHz): 3.77185, 1.48466, 1.25837
Dipole moment mu (Debye): 1.3756
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1037.5779
Zero-point vibrational energy (Hartree): 0.161999
Internal energy at 0 K (Hartree): -385.889354
Internal energy at 298.15 K (Hartree): -385.882433
Enthalpy at 298.15 K (Hartree): -385.881489
Free energy at 298.15 K (Hartree): -385.920321
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1912.5652283211
Atomization energy at 298.15 K (kcal/mol): -1925.1097607401
Atomization enthalpy at 298.15 K (kcal/mol): -1935.778668758
Atomization free energy at 298.15 K (kcal/mol): -1782.7424013471