Molecule SMILES: OCC1OC1C(O)C=O
Rotational constants A, B, C (GHz): 3.99745, 0.79718, 0.73083
Dipole moment mu (Debye): 1.912
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1514.7239
Zero-point vibrational energy (Hartree): 0.132434
Internal energy at 0 K (Hartree): -496.06713
Internal energy at 298.15 K (Hartree): -496.057422
Enthalpy at 298.15 K (Hartree): -496.056478
Free energy at 298.15 K (Hartree): -496.103085
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -1614.4363299301
Atomization energy at 298.15 K (kcal/mol): -1623.453006751
Atomization enthalpy at 298.15 K (kcal/mol): -1632.935922759
Atomization free energy at 298.15 K (kcal/mol): -1500.3464086041