Molecule SMILES: CNc1nc(on1)C#C
Rotational constants A, B, C (GHz): 7.08795, 0.90531, 0.80796
Dipole moment mu (Debye): 1.7675
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1353.8289
Zero-point vibrational energy (Hartree): 0.100485
Internal energy at 0 K (Hartree): -432.831949
Internal energy at 298.15 K (Hartree): -432.823584
Enthalpy at 298.15 K (Hartree): -432.822639
Free energy at 298.15 K (Hartree): -432.86515
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1431.073180058
Atomization energy at 298.15 K (kcal/mol): -1438.266943234
Atomization enthalpy at 298.15 K (kcal/mol): -1445.970243718
Atomization free energy at 298.15 K (kcal/mol): -1335.155291863