Molecule SMILES: OCC1OC(C=O)C1O
Rotational constants A, B, C (GHz): 2.08329, 1.49551, 1.20156
Dipole moment mu (Debye): 4.8051
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1099.016
Zero-point vibrational energy (Hartree): 0.133622
Internal energy at 0 K (Hartree): -496.069046
Internal energy at 298.15 K (Hartree): -496.0598
Enthalpy at 298.15 K (Hartree): -496.058856
Free energy at 298.15 K (Hartree): -496.103713
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1615.6386371741
Atomization energy at 298.15 K (kcal/mol): -1624.945223153
Atomization enthalpy at 298.15 K (kcal/mol): -1634.428139161
Atomization free energy at 298.15 K (kcal/mol): -1500.7404842561