Molecule SMILES: CC1(O)CC2CCC2=C1
Rotational constants A, B, C (GHz): 3.48542, 1.18259, 1.12316
Dipole moment mu (Debye): 1.4019
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1205.2468
Zero-point vibrational energy (Hartree): 0.182283
Internal energy at 0 K (Hartree): -387.078213
Internal energy at 298.15 K (Hartree): -387.069542
Enthalpy at 298.15 K (Hartree): -387.068598
Free energy at 298.15 K (Hartree): -387.111025
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -2030.7333306381
Atomization energy at 298.15 K (kcal/mol): -2043.956827795
Atomization enthalpy at 298.15 K (kcal/mol): -2055.811727823
Atomization free energy at 298.15 K (kcal/mol): -1888.697295997