Molecule SMILES: CC12CC3C(C1)C3C=C2
Rotational constants A, B, C (GHz): 2.85701, 1.82833, 1.57816
Dipole moment mu (Debye): 0.4438
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 962.683
Zero-point vibrational energy (Hartree): 0.185929
Internal energy at 0 K (Hartree): -349.98158
Internal energy at 298.15 K (Hartree): -349.97456
Enthalpy at 298.15 K (Hartree): -349.973616
Free energy at 298.15 K (Hartree): -350.012198
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -2106.7711062041
Atomization energy at 298.15 K (kcal/mol): -2121.0312482291
Atomization enthalpy at 298.15 K (kcal/mol): -2132.886148257
Atomization free energy at 298.15 K (kcal/mol): -1963.6143404891