Molecule SMILES: CCOCC1CC(=N)O1
Rotational constants A, B, C (GHz): 3.95657, 0.79811, 0.69942
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1638.0272
Zero-point vibrational energy (Hartree): 0.169676
Internal energy at 0 K (Hartree): -440.279146
Internal energy at 298.15 K (Hartree): -440.269549
Enthalpy at 298.15 K (Hartree): -440.268604
Free energy at 298.15 K (Hartree): -440.314949
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -1871.5405724281
Atomization energy at 298.15 K (kcal/mol): -1883.293188489
Atomization enthalpy at 298.15 K (kcal/mol): -1894.554465003
Atomization free energy at 298.15 K (kcal/mol): -1737.5027675011