Molecule SMILES: OC12CC3CC=CC1C23
Rotational constants A, B, C (GHz): 3.24865, 1.59007, 1.31649
Dipole moment mu (Debye): 0.9518
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1006.5543
Zero-point vibrational energy (Hartree): 0.161406
Internal energy at 0 K (Hartree): -385.873775
Internal energy at 298.15 K (Hartree): -385.866557
Enthalpy at 298.15 K (Hartree): -385.865613
Free energy at 298.15 K (Hartree): -385.904815
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1902.7892656101
Atomization energy at 298.15 K (kcal/mol): -1915.1474278561
Atomization enthalpy at 298.15 K (kcal/mol): -1925.816335874
Atomization free energy at 298.15 K (kcal/mol): -1773.0122467931