Molecule SMILES: CCOC(=N)CC#N
Rotational constants A, B, C (GHz): 7.68508, 0.89718, 0.81558
Dipole moment mu (Debye): 3.8914
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1356.5578
Zero-point vibrational energy (Hartree): 0.129356
Internal energy at 0 K (Hartree): -379.948858
Internal energy at 298.15 K (Hartree): -379.939978
Enthalpy at 298.15 K (Hartree): -379.939034
Free energy at 298.15 K (Hartree): -379.983284
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1556.544232117
Atomization energy at 298.15 K (kcal/mol): -1565.191933646
Atomization enthalpy at 298.15 K (kcal/mol): -1574.082481158
Atomization free energy at 298.15 K (kcal/mol): -1450.773825113