Molecule SMILES: CC1C=C(C)C2(C)CC12
Rotational constants A, B, C (GHz): 2.48159, 1.46919, 1.08585
Dipole moment mu (Debye): 0.3385
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1241.1129
Zero-point vibrational energy (Hartree): 0.205287
Internal energy at 0 K (Hartree): -351.172147
Internal energy at 298.15 K (Hartree): -351.162721
Enthalpy at 298.15 K (Hartree): -351.161776
Free energy at 298.15 K (Hartree): -351.205481
Heat capacity at 298.15 K (cal/mol K): 36.949
Atomization energy at 0 K (kcal/mol): -2226.010993893
Atomization energy at 298.15 K (kcal/mol): -2240.5384547521
Atomization enthalpy at 298.15 K (kcal/mol): -2253.578719281
Atomization free energy at 298.15 K (kcal/mol): -2071.1875808501