Molecule SMILES: CC1CC2CC1C(C)=C2
Rotational constants A, B, C (GHz): 2.12193, 1.86551, 1.35259
Dipole moment mu (Debye): 0.2418
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1097.3573
Zero-point vibrational energy (Hartree): 0.208141
Internal energy at 0 K (Hartree): -351.181333
Internal energy at 298.15 K (Hartree): -351.173043
Enthalpy at 298.15 K (Hartree): -351.172099
Free energy at 298.15 K (Hartree): -351.213558
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -2231.775291567
Atomization energy at 298.15 K (kcal/mol): -2247.0156026501
Atomization enthalpy at 298.15 K (kcal/mol): -2260.056494688
Atomization free energy at 298.15 K (kcal/mol): -2076.255971043