Molecule SMILES: N=C1NC=NC1C#C
Rotational constants A, B, C (GHz): 3.32719, 2.08095, 1.40236
Dipole moment mu (Debye): 3.8449
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 844.2164
Zero-point vibrational energy (Hartree): 0.095961
Internal energy at 0 K (Hartree): -357.62055
Internal energy at 298.15 K (Hartree): -357.613386
Enthalpy at 298.15 K (Hartree): -357.612441
Free energy at 298.15 K (Hartree): -357.652166
Heat capacity at 298.15 K (cal/mol K): 26.395
Atomization energy at 0 K (kcal/mol): -1338.942308678
Atomization energy at 298.15 K (kcal/mol): -1346.001157419
Atomization enthalpy at 298.15 K (kcal/mol): -1353.112089407
Atomization free energy at 298.15 K (kcal/mol): -1251.412960795