Molecule SMILES: OC1COCOC1=O
Rotational constants A, B, C (GHz): 3.15775, 2.23488, 1.42812
Dipole moment mu (Debye): 2.9003
Isotropic polarizability alpha (Bohr^3): 53.21
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 823.685
Zero-point vibrational energy (Hartree): 0.108064
Internal energy at 0 K (Hartree): -456.838417
Internal energy at 298.15 K (Hartree): -456.831468
Enthalpy at 298.15 K (Hartree): -456.830524
Free energy at 298.15 K (Hartree): -456.869882
Heat capacity at 298.15 K (cal/mol K): 25.451
Atomization energy at 0 K (kcal/mol): -1375.1075348751
Atomization energy at 298.15 K (kcal/mol): -1383.189223286
Atomization enthalpy at 298.15 K (kcal/mol): -1390.8937787881
Atomization free energy at 298.15 K (kcal/mol): -1280.698178316