Molecule SMILES: OC12CC1C1=CCCC21
Rotational constants A, B, C (GHz): 3.5185, 1.38558, 1.16646
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1092.9078
Zero-point vibrational energy (Hartree): 0.160077
Internal energy at 0 K (Hartree): -385.843692
Internal energy at 298.15 K (Hartree): -385.836071
Enthalpy at 298.15 K (Hartree): -385.835127
Free energy at 298.15 K (Hartree): -385.875355
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1883.911912363
Atomization energy at 298.15 K (kcal/mol): -1896.0171884821
Atomization enthalpy at 298.15 K (kcal/mol): -1906.6860965
Atomization free energy at 298.15 K (kcal/mol): -1754.5258316531