Molecule SMILES: CC1CC=C(CO)CO1
Rotational constants A, B, C (GHz): 4.1444, 0.92585, 0.78458
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1482.8576
Zero-point vibrational energy (Hartree): 0.181977
Internal energy at 0 K (Hartree): -424.232793
Internal energy at 298.15 K (Hartree): -424.223303
Enthalpy at 298.15 K (Hartree): -424.222359
Free energy at 298.15 K (Hartree): -424.267154
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1991.0578190951
Atomization energy at 298.15 K (kcal/mol): -2003.7667588721
Atomization enthalpy at 298.15 K (kcal/mol): -2015.6216589
Atomization free energy at 298.15 K (kcal/mol): -1849.7377722231