Molecule SMILES: CC12CC1C1(CC1)C=C2
Rotational constants A, B, C (GHz): 3.42112, 1.29302, 1.18072
Dipole moment mu (Debye): 0.2022
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1161.5653
Zero-point vibrational energy (Hartree): 0.183153
Internal energy at 0 K (Hartree): -349.945848
Internal energy at 298.15 K (Hartree): -349.937703
Enthalpy at 298.15 K (Hartree): -349.936759
Free energy at 298.15 K (Hartree): -349.977954
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -2084.3489546161
Atomization energy at 298.15 K (kcal/mol): -2097.9031490161
Atomization enthalpy at 298.15 K (kcal/mol): -2109.758049044
Atomization free energy at 298.15 K (kcal/mol): -1942.1259222931