Molecule SMILES: OCC1OC(CO)C1=O
Rotational constants A, B, C (GHz): 2.09585, 1.23928, 0.88318
Dipole moment mu (Debye): 0.6949
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1305.2394
Zero-point vibrational energy (Hartree): 0.133797
Internal energy at 0 K (Hartree): -496.079118
Internal energy at 298.15 K (Hartree): -496.069764
Enthalpy at 298.15 K (Hartree): -496.06882
Free energy at 298.15 K (Hartree): -496.114384
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1621.9589078221
Atomization energy at 298.15 K (kcal/mol): -1631.1977228291
Atomization enthalpy at 298.15 K (kcal/mol): -1640.680638837
Atomization free energy at 298.15 K (kcal/mol): -1507.4366327951