Molecule SMILES: CC1CC2(O)CCC2=C1
Rotational constants A, B, C (GHz): 2.95323, 1.33215, 1.12852
Dipole moment mu (Debye): 1.3945
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1186.4029
Zero-point vibrational energy (Hartree): 0.18231
Internal energy at 0 K (Hartree): -387.076027
Internal energy at 298.15 K (Hartree): -387.067295
Enthalpy at 298.15 K (Hartree): -387.066351
Free energy at 298.15 K (Hartree): -387.108952
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -2029.3615959641
Atomization energy at 298.15 K (kcal/mol): -2042.5468150721
Atomization enthalpy at 298.15 K (kcal/mol): -2054.4017151
Atomization free energy at 298.15 K (kcal/mol): -1887.39646984