Molecule SMILES: NC1=NOC=NC1=N
Rotational constants A, B, C (GHz): 3.48339, 2.47614, 1.44783
Dipole moment mu (Debye): 0.5746
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 777.093
Zero-point vibrational energy (Hartree): 0.085568
Internal energy at 0 K (Hartree): -410.829783
Internal energy at 298.15 K (Hartree): -410.823144
Enthalpy at 298.15 K (Hartree): -410.8222
Free energy at 298.15 K (Hartree): -410.860591
Heat capacity at 298.15 K (cal/mol K): 24.665
Atomization energy at 0 K (kcal/mol): -1184.957875168
Atomization energy at 298.15 K (kcal/mol): -1191.456358372
Atomization enthalpy at 298.15 K (kcal/mol): -1197.974921864
Atomization free energy at 298.15 K (kcal/mol): -1103.042850308