Molecule SMILES: OC1CCC(O)C=CC1
Rotational constants A, B, C (GHz): 2.58693, 1.25235, 0.9787
Dipole moment mu (Debye): 2.407
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1260.9856
Zero-point vibrational energy (Hartree): 0.183524
Internal energy at 0 K (Hartree): -424.229207
Internal energy at 298.15 K (Hartree): -424.220056
Enthalpy at 298.15 K (Hartree): -424.219111
Free energy at 298.15 K (Hartree): -424.26315
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -1988.807571821
Atomization energy at 298.15 K (kcal/mol): -2001.729237149
Atomization enthalpy at 298.15 K (kcal/mol): -2013.583509668
Atomization free energy at 298.15 K (kcal/mol): -1847.2252261871