Molecule SMILES: OC1CC=CCC(O)C1
Rotational constants A, B, C (GHz): 2.0587, 1.47392, 0.91051
Dipole moment mu (Debye): 2.5117
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1287.8618
Zero-point vibrational energy (Hartree): 0.183236
Internal energy at 0 K (Hartree): -424.232201
Internal energy at 298.15 K (Hartree): -424.223146
Enthalpy at 298.15 K (Hartree): -424.222202
Free energy at 298.15 K (Hartree): -424.265644
Heat capacity at 298.15 K (cal/mol K): 35.234
Atomization energy at 0 K (kcal/mol): -1990.686333767
Atomization energy at 298.15 K (kcal/mol): -2003.6682399591
Atomization enthalpy at 298.15 K (kcal/mol): -2015.523139987
Atomization free energy at 298.15 K (kcal/mol): -1848.790233633