Molecule SMILES: OC1CC1C1CCC=C1
Rotational constants A, B, C (GHz): 3.59473, 1.02311, 0.87266
Dipole moment mu (Debye): 1.3522
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1374.9108
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -387.082341
Internal energy at 298.15 K (Hartree): -387.073614
Enthalpy at 298.15 K (Hartree): -387.07267
Free energy at 298.15 K (Hartree): -387.116276
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -2033.32368779
Atomization energy at 298.15 K (kcal/mol): -2046.512044443
Atomization enthalpy at 298.15 K (kcal/mol): -2058.366944471
Atomization free energy at 298.15 K (kcal/mol): -1891.992345756