Molecule SMILES: OC12CC(C=C1)C21CC1
Rotational constants A, B, C (GHz): 2.39105, 1.88271, 1.5317
Dipole moment mu (Debye): 1.1911
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 966.1932
Zero-point vibrational energy (Hartree): 0.159194
Internal energy at 0 K (Hartree): -385.83452
Internal energy at 298.15 K (Hartree): -385.826814
Enthalpy at 298.15 K (Hartree): -385.82587
Free energy at 298.15 K (Hartree): -385.866027
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1878.156399815
Atomization energy at 298.15 K (kcal/mol): -1890.208337669
Atomization enthalpy at 298.15 K (kcal/mol): -1900.877245687
Atomization free energy at 298.15 K (kcal/mol): -1748.672427701