Molecule SMILES: NC(=[NH2+])C1=COC(=N)[N-]1
Rotational constants A, B, C (GHz): 2.88253, 1.14918, 0.82644
Dipole moment mu (Debye): 5.833
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1307.3151
Zero-point vibrational energy (Hartree): 0.111478
Internal energy at 0 K (Hartree): -450.155649
Internal energy at 298.15 K (Hartree): -450.146358
Enthalpy at 298.15 K (Hartree): -450.145414
Free energy at 298.15 K (Hartree): -450.189649
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1485.2510521
Atomization energy at 298.15 K (kcal/mol): -1492.7516671771
Atomization enthalpy at 298.15 K (kcal/mol): -1501.048591175
Atomization free energy at 298.15 K (kcal/mol): -1382.840955791