Molecule SMILES: OCC1OC1COC=O
Rotational constants A, B, C (GHz): 4.06598, 0.70725, 0.6802
Dipole moment mu (Debye): 3.6514
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1632.3761
Zero-point vibrational energy (Hartree): 0.133555
Internal energy at 0 K (Hartree): -496.083626
Internal energy at 298.15 K (Hartree): -496.074085
Enthalpy at 298.15 K (Hartree): -496.073141
Free energy at 298.15 K (Hartree): -496.119805
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1624.7877183941
Atomization energy at 298.15 K (kcal/mol): -1633.9091892181
Atomization enthalpy at 298.15 K (kcal/mol): -1643.392105226
Atomization free energy at 298.15 K (kcal/mol): -1510.838359084