Molecule SMILES: CC(O)C1=CCCC1O
Rotational constants A, B, C (GHz): 2.55156, 1.26763, 1.04827
Dipole moment mu (Debye): 3.2791
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1251.391
Zero-point vibrational energy (Hartree): 0.182251
Internal energy at 0 K (Hartree): -424.241028
Internal energy at 298.15 K (Hartree): -424.231507
Enthalpy at 298.15 K (Hartree): -424.230563
Free energy at 298.15 K (Hartree): -424.275317
Heat capacity at 298.15 K (cal/mol K): 36.052
Atomization energy at 0 K (kcal/mol): -1996.22535571
Atomization energy at 298.15 K (kcal/mol): -2008.9148427081
Atomization enthalpy at 298.15 K (kcal/mol): -2020.769742736
Atomization free energy at 298.15 K (kcal/mol): -1854.8601281901