Molecule SMILES: OC1CCC2=C1CCC2
Rotational constants A, B, C (GHz): 2.6674, 1.46977, 1.01096
Dipole moment mu (Debye): 1.3155
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1215.3286
Zero-point vibrational energy (Hartree): 0.184885
Internal energy at 0 K (Hartree): -387.1194
Internal energy at 298.15 K (Hartree): -387.111009
Enthalpy at 298.15 K (Hartree): -387.110065
Free energy at 298.15 K (Hartree): -387.152461
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -2056.578543821
Atomization energy at 298.15 K (kcal/mol): -2069.9777434981
Atomization enthalpy at 298.15 K (kcal/mol): -2081.832643526
Atomization free energy at 298.15 K (kcal/mol): -1914.6987589211