Molecule SMILES: OCC1OC1C(=O)CO
Rotational constants A, B, C (GHz): 2.78853, 0.93076, 0.85188
Dipole moment mu (Debye): 1.8474
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1392.892
Zero-point vibrational energy (Hartree): 0.132917
Internal energy at 0 K (Hartree): -496.075229
Internal energy at 298.15 K (Hartree): -496.065674
Enthalpy at 298.15 K (Hartree): -496.06473
Free energy at 298.15 K (Hartree): -496.110735
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1619.5185253211
Atomization energy at 298.15 K (kcal/mol): -1628.631211019
Atomization enthalpy at 298.15 K (kcal/mol): -1638.114127027
Atomization free energy at 298.15 K (kcal/mol): -1505.1468524541