Molecule SMILES: CC1C(O)C=CC1CO
Rotational constants A, B, C (GHz): 2.30561, 1.31764, 1.06142
Dipole moment mu (Debye): 1.5094
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1230.6116
Zero-point vibrational energy (Hartree): 0.182447
Internal energy at 0 K (Hartree): -424.227804
Internal energy at 298.15 K (Hartree): -424.218291
Enthalpy at 298.15 K (Hartree): -424.217347
Free energy at 298.15 K (Hartree): -424.261883
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1987.9271766941
Atomization energy at 298.15 K (kcal/mol): -2000.6216837641
Atomization enthalpy at 298.15 K (kcal/mol): -2012.476583792
Atomization free energy at 298.15 K (kcal/mol): -1846.430172284