Molecule SMILES: OC1CC1C1=CCCC1
Rotational constants A, B, C (GHz): 3.26119, 1.10106, 0.94156
Dipole moment mu (Debye): 1.9523
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1321.5459
Zero-point vibrational energy (Hartree): 0.183211
Internal energy at 0 K (Hartree): -387.086686
Internal energy at 298.15 K (Hartree): -387.077888
Enthalpy at 298.15 K (Hartree): -387.076944
Free energy at 298.15 K (Hartree): -387.120973
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -2036.050214395
Atomization energy at 298.15 K (kcal/mol): -2049.1940179091
Atomization enthalpy at 298.15 K (kcal/mol): -2061.048917937
Atomization free energy at 298.15 K (kcal/mol): -1894.939755529