Molecule SMILES: OCC1COC1C=O
Rotational constants A, B, C (GHz): 2.69267, 1.73438, 1.14688
Dipole moment mu (Debye): 2.4892
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1007.9426
Zero-point vibrational energy (Hartree): 0.128466
Internal energy at 0 K (Hartree): -420.848561
Internal energy at 298.15 K (Hartree): -420.840095
Enthalpy at 298.15 K (Hartree): -420.839151
Free energy at 298.15 K (Hartree): -420.882639
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1517.8062190201
Atomization energy at 298.15 K (kcal/mol): -1526.713709275
Atomization enthalpy at 298.15 K (kcal/mol): -1535.604256787
Atomization free energy at 298.15 K (kcal/mol): -1411.921605378