Molecule SMILES: CC(=N[O-])C1=CNC=[NH+]1
Rotational constants A, B, C (GHz): 4.15021, 1.06362, 0.85117
Dipole moment mu (Debye): 11.4072
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.1339
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1026
Electronic spatial extent r2 (Bohr^2): 1281.8745
Zero-point vibrational energy (Hartree): 0.123921
Internal energy at 0 K (Hartree): -434.011591
Internal energy at 298.15 K (Hartree): -434.003165
Enthalpy at 298.15 K (Hartree): -434.00222
Free energy at 298.15 K (Hartree): -434.044705
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1543.4575319221
Atomization energy at 298.15 K (kcal/mol): -1552.390122537
Atomization enthalpy at 298.15 K (kcal/mol): -1561.279415031
Atomization free energy at 298.15 K (kcal/mol): -1434.114088672