Molecule SMILES: CN1C(=N)ON=C1C#C
Rotational constants A, B, C (GHz): 3.46653, 1.37706, 0.99168
Dipole moment mu (Debye): 3.8321
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1111.767
Zero-point vibrational energy (Hartree): 0.099909
Internal energy at 0 K (Hartree): -432.824168
Internal energy at 298.15 K (Hartree): -432.815718
Enthalpy at 298.15 K (Hartree): -432.814774
Free energy at 298.15 K (Hartree): -432.857893
Heat capacity at 298.15 K (cal/mol K): 30.067
Atomization energy at 0 K (kcal/mol): -1426.190532529
Atomization energy at 298.15 K (kcal/mol): -1433.33095744
Atomization enthalpy at 298.15 K (kcal/mol): -1441.034885433
Atomization free energy at 298.15 K (kcal/mol): -1330.60145905