Molecule SMILES: CC1(CO1)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.96062, 1.25383, 1.08844
Dipole moment mu (Debye): 2.6751
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1178.5179
Zero-point vibrational energy (Hartree): 0.15706
Internal energy at 0 K (Hartree): -460.115155
Internal energy at 298.15 K (Hartree): -460.105983
Enthalpy at 298.15 K (Hartree): -460.105039
Free energy at 298.15 K (Hartree): -460.149661
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1780.9056825041
Atomization energy at 298.15 K (kcal/mol): -1792.036437146
Atomization enthalpy at 298.15 K (kcal/mol): -1802.705345164
Atomization free energy at 298.15 K (kcal/mol): -1652.791562537