Molecule SMILES: OC1CCC=CCC1
Rotational constants A, B, C (GHz): 3.17207, 1.74567, 1.21755
Dipole moment mu (Debye): 1.3584
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1018.2449
Zero-point vibrational energy (Hartree): 0.17887
Internal energy at 0 K (Hartree): -349.017528
Internal energy at 298.15 K (Hartree): -349.009626
Enthalpy at 298.15 K (Hartree): -349.008681
Free energy at 298.15 K (Hartree): -349.049566
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1896.5009979211
Atomization energy at 298.15 K (kcal/mol): -1909.317869246
Atomization enthalpy at 298.15 K (kcal/mol): -1920.579773269
Atomization free energy at 298.15 K (kcal/mol): -1763.1063897191