Molecule SMILES: COCC1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.42879, 1.08038, 0.99138
Dipole moment mu (Debye): 2.099
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1316.7269
Zero-point vibrational energy (Hartree): 0.155828
Internal energy at 0 K (Hartree): -497.24803
Internal energy at 298.15 K (Hartree): -497.237798
Enthalpy at 298.15 K (Hartree): -497.236854
Free energy at 298.15 K (Hartree): -497.283315
Heat capacity at 298.15 K (cal/mol K): 37.092
Atomization energy at 0 K (kcal/mol): -1727.6100881161
Atomization energy at 298.15 K (kcal/mol): -1738.075055709
Atomization enthalpy at 298.15 K (kcal/mol): -1748.7439637271
Atomization free energy at 298.15 K (kcal/mol): -1599.7287739881