Molecule SMILES: OC12CC1C1CC=CC21
Rotational constants A, B, C (GHz): 3.32485, 1.5038, 1.31291
Dipole moment mu (Debye): 1.124
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1019.9421
Zero-point vibrational energy (Hartree): 0.160778
Internal energy at 0 K (Hartree): -385.864457
Internal energy at 298.15 K (Hartree): -385.857089
Enthalpy at 298.15 K (Hartree): -385.856145
Free energy at 298.15 K (Hartree): -385.895808
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1896.9421367481
Atomization energy at 298.15 K (kcal/mol): -1909.206172644
Atomization enthalpy at 298.15 K (kcal/mol): -1919.875080662
Atomization free energy at 298.15 K (kcal/mol): -1767.3602732301