Molecule SMILES: CNC=Nc1cnno1
Rotational constants A, B, C (GHz): 6.57986, 0.81379, 0.7275
Dipole moment mu (Debye): 7.0197
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1478.8089
Zero-point vibrational energy (Hartree): 0.112387
Internal energy at 0 K (Hartree): -450.113017
Internal energy at 298.15 K (Hartree): -450.104355
Enthalpy at 298.15 K (Hartree): -450.103411
Free energy at 298.15 K (Hartree): -450.147732
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1458.499088412
Atomization energy at 298.15 K (kcal/mol): -1466.39440665
Atomization enthalpy at 298.15 K (kcal/mol): -1474.691330648
Atomization free energy at 298.15 K (kcal/mol): -1356.537661038