Molecule SMILES: OCC1CC=CC1CO
Rotational constants A, B, C (GHz): 2.39404, 1.18378, 0.86648
Dipole moment mu (Debye): 2.4019
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1360.3825
Zero-point vibrational energy (Hartree): 0.182653
Internal energy at 0 K (Hartree): -424.221111
Internal energy at 298.15 K (Hartree): -424.211622
Enthalpy at 298.15 K (Hartree): -424.210678
Free energy at 298.15 K (Hartree): -424.255446
Heat capacity at 298.15 K (cal/mol K): 35.41
Atomization energy at 0 K (kcal/mol): -1983.7272589571
Atomization energy at 298.15 K (kcal/mol): -1996.4368262431
Atomization enthalpy at 298.15 K (kcal/mol): -2008.291726271
Atomization free energy at 298.15 K (kcal/mol): -1842.3908968511