Molecule SMILES: CC(O)C1C=CCC1O
Rotational constants A, B, C (GHz): 2.61549, 1.35708, 0.98064
Dipole moment mu (Debye): 2.5272
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1246.9885
Zero-point vibrational energy (Hartree): 0.182652
Internal energy at 0 K (Hartree): -424.237176
Internal energy at 298.15 K (Hartree): -424.228056
Enthalpy at 298.15 K (Hartree): -424.227112
Free energy at 298.15 K (Hartree): -424.270955
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1993.808191042
Atomization energy at 298.15 K (kcal/mol): -2006.7493091491
Atomization enthalpy at 298.15 K (kcal/mol): -2018.604209177
Atomization free energy at 298.15 K (kcal/mol): -1852.122933932