Molecule SMILES: CCOCc1cnoc1
Rotational constants A, B, C (GHz): 5.64012, 0.72934, 0.65375
Dipole moment mu (Debye): 3.9993
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1681.8279
Zero-point vibrational energy (Hartree): 0.146991
Internal energy at 0 K (Hartree): -439.06958
Internal energy at 298.15 K (Hartree): -439.060612
Enthalpy at 298.15 K (Hartree): -439.059668
Free energy at 298.15 K (Hartree): -439.105081
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1740.378641248
Atomization energy at 298.15 K (kcal/mol): -1750.748854982
Atomization enthalpy at 298.15 K (kcal/mol): -1760.824766995
Atomization free energy at 298.15 K (kcal/mol): -1619.522290375