Molecule SMILES: ON=C1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.84814, 1.06886, 0.81637
Dipole moment mu (Debye): 0.763
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1420.5021
Zero-point vibrational energy (Hartree): 0.170157
Internal energy at 0 K (Hartree): -403.082544
Internal energy at 298.15 K (Hartree): -403.073451
Enthalpy at 298.15 K (Hartree): -403.072507
Free energy at 298.15 K (Hartree): -403.11714
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1884.846900773
Atomization energy at 298.15 K (kcal/mol): -1896.916408879
Atomization enthalpy at 298.15 K (kcal/mol): -1908.1783129019
Atomization free energy at 298.15 K (kcal/mol): -1750.307716155