Molecule SMILES: CC1=CCC(O)C1
Rotational constants A, B, C (GHz): 4.84978, 2.05094, 1.68957
Dipole moment mu (Debye): 1.1519
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 793.8003
Zero-point vibrational energy (Hartree): 0.148494
Internal energy at 0 K (Hartree): -309.736797
Internal energy at 298.15 K (Hartree): -309.729561
Enthalpy at 298.15 K (Hartree): -309.728617
Free energy at 298.15 K (Hartree): -309.767827
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1624.5304397041
Atomization energy at 298.15 K (kcal/mol): -1635.098946282
Atomization enthalpy at 298.15 K (kcal/mol): -1644.583117308
Atomization free energy at 298.15 K (kcal/mol): -1513.0013826071