Molecule SMILES: CC1(O)CC(O)(CO)C1
Rotational constants A, B, C (GHz): 3.30672, 1.04945, 0.96103
Dipole moment mu (Debye): 3.652
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1313.5823
Zero-point vibrational energy (Hartree): 0.180032
Internal energy at 0 K (Hartree): -461.352585
Internal energy at 298.15 K (Hartree): -461.342761
Enthalpy at 298.15 K (Hartree): -461.341817
Free energy at 298.15 K (Hartree): -461.386519
Heat capacity at 298.15 K (cal/mol K): 38.246
Atomization energy at 0 K (kcal/mol): -1929.5525244601
Atomization energy at 298.15 K (kcal/mol): -1942.051248722
Atomization enthalpy at 298.15 K (kcal/mol): -1953.90614875
Atomization free energy at 298.15 K (kcal/mol): -1787.7085075731