Molecule SMILES: COCCOC
Rotational constants A, B, C (GHz): 19.04993, 1.28796, 1.24432
Dipole moment mu (Debye): 0.0023
Isotropic polarizability alpha (Bohr^3): 54.79
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 963.7244
Zero-point vibrational energy (Hartree): 0.141011
Internal energy at 0 K (Hartree): -308.741915
Internal energy at 298.15 K (Hartree): -308.733932
Enthalpy at 298.15 K (Hartree): -308.732988
Free energy at 298.15 K (Hartree): -308.774251
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1394.914228951
Atomization energy at 298.15 K (kcal/mol): -1404.124178544
Atomization enthalpy at 298.15 K (kcal/mol): -1413.015981074
Atomization free energy at 298.15 K (kcal/mol): -1293.075793341