Molecule SMILES: NC1=NOC=CC1=N
Rotational constants A, B, C (GHz): 3.46982, 2.36427, 1.40699
Dipole moment mu (Debye): 1.6595
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 808.9178
Zero-point vibrational energy (Hartree): 0.0973
Internal energy at 0 K (Hartree): -394.766931
Internal energy at 298.15 K (Hartree): -394.760305
Enthalpy at 298.15 K (Hartree): -394.759361
Free energy at 298.15 K (Hartree): -394.797476
Heat capacity at 298.15 K (cal/mol K): 25.61
Atomization energy at 0 K (kcal/mol): -1294.121850844
Atomization energy at 298.15 K (kcal/mol): -1301.517671918
Atomization enthalpy at 298.15 K (kcal/mol): -1308.629231415
Atomization free energy at 298.15 K (kcal/mol): -1205.66441715