Molecule SMILES: OCC1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.8044, 1.33301, 1.00476
Dipole moment mu (Debye): 4.9088
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1245.0319
Zero-point vibrational energy (Hartree): 0.133219
Internal energy at 0 K (Hartree): -458.954357
Internal energy at 298.15 K (Hartree): -458.94473
Enthalpy at 298.15 K (Hartree): -458.943786
Free energy at 298.15 K (Hartree): -458.98997
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1680.3461102361
Atomization energy at 298.15 K (kcal/mol): -1689.4142427951
Atomization enthalpy at 298.15 K (kcal/mol): -1698.897158803
Atomization free energy at 298.15 K (kcal/mol): -1566.297604504