Molecule SMILES: COCC12CC(O)C1O2
Rotational constants A, B, C (GHz): 4.63711, 0.86313, 0.80249
Dipole moment mu (Debye): 2.5846
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1464.1456
Zero-point vibrational energy (Hartree): 0.157269
Internal energy at 0 K (Hartree): -460.10668
Internal energy at 298.15 K (Hartree): -460.09748
Enthalpy at 298.15 K (Hartree): -460.096536
Free energy at 298.15 K (Hartree): -460.141349
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1775.5875437291
Atomization energy at 298.15 K (kcal/mol): -1786.7007281191
Atomization enthalpy at 298.15 K (kcal/mol): -1797.3696361371
Atomization free energy at 298.15 K (kcal/mol): -1647.5757077291