Molecule SMILES: CC1(CO1)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.10486, 1.58353, 1.35535
Dipole moment mu (Debye): 1.8826
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1069.5307
Zero-point vibrational energy (Hartree): 0.156154
Internal energy at 0 K (Hartree): -460.118028
Internal energy at 298.15 K (Hartree): -460.108601
Enthalpy at 298.15 K (Hartree): -460.107657
Free energy at 298.15 K (Hartree): -460.151735
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1782.7085158611
Atomization energy at 298.15 K (kcal/mol): -1793.6792557081
Atomization enthalpy at 298.15 K (kcal/mol): -1804.3481637261
Atomization free energy at 298.15 K (kcal/mol): -1654.093016203