Molecule SMILES: OC(C=O)C1OCC1O
Rotational constants A, B, C (GHz): 3.03474, 1.23402, 1.05638
Dipole moment mu (Debye): 1.5864
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1146.3464
Zero-point vibrational energy (Hartree): 0.134412
Internal energy at 0 K (Hartree): -496.079986
Internal energy at 298.15 K (Hartree): -496.071342
Enthalpy at 298.15 K (Hartree): -496.070398
Free energy at 298.15 K (Hartree): -496.113736
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1622.5035856341
Atomization energy at 298.15 K (kcal/mol): -1632.187932031
Atomization enthalpy at 298.15 K (kcal/mol): -1641.670848039
Atomization free energy at 298.15 K (kcal/mol): -1507.0300069631