Molecule SMILES: CCOC(=N)C#N
Rotational constants A, B, C (GHz): 6.35809, 1.48865, 1.22468
Dipole moment mu (Debye): 3.1179
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 927.172
Zero-point vibrational energy (Hartree): 0.101091
Internal energy at 0 K (Hartree): -340.650928
Internal energy at 298.15 K (Hartree): -340.64343
Enthalpy at 298.15 K (Hartree): -340.642486
Free energy at 298.15 K (Hartree): -340.683012
Heat capacity at 298.15 K (cal/mol K): 25.405
Atomization energy at 0 K (kcal/mol): -1273.7811466091
Atomization energy at 298.15 K (kcal/mol): -1280.629779835
Atomization enthalpy at 298.15 K (kcal/mol): -1287.741966841
Atomization free energy at 298.15 K (kcal/mol): -1189.039193704