Molecule SMILES: [NH3+]CC1=N[N-]N=CC1=O
Rotational constants A, B, C (GHz): 3.18305, 1.46107, 1.03166
Dipole moment mu (Debye): 6.4549
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1088.3871
Zero-point vibrational energy (Hartree): 0.114674
Internal energy at 0 K (Hartree): -450.112971
Internal energy at 298.15 K (Hartree): -450.105589
Enthalpy at 298.15 K (Hartree): -450.104645
Free energy at 298.15 K (Hartree): -450.144967
Heat capacity at 298.15 K (cal/mol K): 27.961
Atomization energy at 0 K (kcal/mol): -1458.470222998
Atomization energy at 298.15 K (kcal/mol): -1467.168752756
Atomization enthalpy at 298.15 K (kcal/mol): -1475.465676754
Atomization free energy at 298.15 K (kcal/mol): -1354.802598653