Molecule SMILES: OC12CC1C1CC2C=C1
Rotational constants A, B, C (GHz): 2.96785, 1.75904, 1.63457
Dipole moment mu (Debye): 1.1611
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 916.9397
Zero-point vibrational energy (Hartree): 0.161705
Internal energy at 0 K (Hartree): -385.865135
Internal energy at 298.15 K (Hartree): -385.858305
Enthalpy at 298.15 K (Hartree): -385.857361
Free energy at 298.15 K (Hartree): -385.895685
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1897.3675878501
Atomization energy at 298.15 K (kcal/mol): -1909.969223588
Atomization enthalpy at 298.15 K (kcal/mol): -1920.638131606
Atomization free energy at 298.15 K (kcal/mol): -1767.283089623