Molecule SMILES: CC12CC=CC3C1CC23
Rotational constants A, B, C (GHz): 2.67075, 1.99054, 1.33714
Dipole moment mu (Debye): 0.2702
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1011.4005
Zero-point vibrational energy (Hartree): 0.1851
Internal energy at 0 K (Hartree): -349.922479
Internal energy at 298.15 K (Hartree): -349.915202
Enthalpy at 298.15 K (Hartree): -349.914258
Free energy at 298.15 K (Hartree): -349.953595
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -2069.6846967951
Atomization energy at 298.15 K (kcal/mol): -2083.7835690071
Atomization enthalpy at 298.15 K (kcal/mol): -2095.638469035
Atomization free energy at 298.15 K (kcal/mol): -1926.8404305621