Molecule SMILES: C1CC(C=C1)(CO)CO
Rotational constants A, B, C (GHz): 2.50751, 1.25746, 1.14606
Dipole moment mu (Debye): 2.6941
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1199.8731
Zero-point vibrational energy (Hartree): 0.183439
Internal energy at 0 K (Hartree): -424.230215
Internal energy at 298.15 K (Hartree): -424.221164
Enthalpy at 298.15 K (Hartree): -424.22022
Free energy at 298.15 K (Hartree): -424.263864
Heat capacity at 298.15 K (cal/mol K): 34.866
Atomization energy at 0 K (kcal/mol): -1989.440100893
Atomization energy at 298.15 K (kcal/mol): -2002.4245171211
Atomization enthalpy at 298.15 K (kcal/mol): -2014.279417149
Atomization free energy at 298.15 K (kcal/mol): -1847.6732676131