Molecule SMILES: NC(=[NH2+])C1=CNC(=O)[N-]1
Rotational constants A, B, C (GHz): 4.12907, 1.12197, 0.88413
Dipole moment mu (Debye): 10.0232
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.1581
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.11
Electronic spatial extent r2 (Bohr^2): 1224.2986
Zero-point vibrational energy (Hartree): 0.114122
Internal energy at 0 K (Hartree): -450.172331
Internal energy at 298.15 K (Hartree): -450.164093
Enthalpy at 298.15 K (Hartree): -450.163149
Free energy at 298.15 K (Hartree): -450.205009
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1495.719157238
Atomization energy at 298.15 K (kcal/mol): -1503.880539292
Atomization enthalpy at 298.15 K (kcal/mol): -1512.17746329
Atomization free energy at 298.15 K (kcal/mol): -1392.479494031