Molecule SMILES: OC1CC=CC(O)C1
Rotational constants A, B, C (GHz): 3.31598, 1.65005, 1.17633
Dipole moment mu (Debye): 2.3893
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1009.2757
Zero-point vibrational energy (Hartree): 0.154644
Internal energy at 0 K (Hartree): -384.949873
Internal energy at 298.15 K (Hartree): -384.942061
Enthalpy at 298.15 K (Hartree): -384.941117
Free energy at 298.15 K (Hartree): -384.981687
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1717.7136436771
Atomization energy at 298.15 K (kcal/mol): -1728.8092578151
Atomization enthalpy at 298.15 K (kcal/mol): -1738.885797337
Atomization free energy at 298.15 K (kcal/mol): -1597.293411559