Molecule SMILES: CC12CC(C)(C1)C=C2
Rotational constants A, B, C (GHz): 4.04295, 1.80279, 1.56822
Dipole moment mu (Debye): 0.1252
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 916.9919
Zero-point vibrational energy (Hartree): 0.176988
Internal energy at 0 K (Hartree): -311.849412
Internal energy at 298.15 K (Hartree): -311.841805
Enthalpy at 298.15 K (Hartree): -311.840861
Free energy at 298.15 K (Hartree): -311.880401
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1927.68254764
Atomization energy at 298.15 K (kcal/mol): -1940.6851616291
Atomization enthalpy at 298.15 K (kcal/mol): -1951.947693161
Atomization free energy at 298.15 K (kcal/mol): -1793.8857061691