Molecule SMILES: c1c(ncn1C=O)C#N
Rotational constants A, B, C (GHz): 7.12859, 0.90561, 0.80353
Dipole moment mu (Debye): 4.5689
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1279.9768
Zero-point vibrational energy (Hartree): 0.079073
Internal energy at 0 K (Hartree): -431.731324
Internal energy at 298.15 K (Hartree): -431.724103
Enthalpy at 298.15 K (Hartree): -431.723158
Free energy at 298.15 K (Hartree): -431.76348
Heat capacity at 298.15 K (cal/mol K): 25.562
Atomization energy at 0 K (kcal/mol): -1368.272706847
Atomization energy at 298.15 K (kcal/mol): -1374.407234831
Atomization enthalpy at 298.15 K (kcal/mol): -1380.924543305
Atomization free energy at 298.15 K (kcal/mol): -1285.070033519