Molecule SMILES: [NH3+]CC1=C([O-])N=NO1
Rotational constants A, B, C (GHz): 3.70256, 1.23098, 0.92835
Dipole moment mu (Debye): 3.3491
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.1174
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1179.7601
Zero-point vibrational energy (Hartree): 0.089616
Internal energy at 0 K (Hartree): -431.87254
Internal energy at 298.15 K (Hartree): -431.862755
Enthalpy at 298.15 K (Hartree): -431.861811
Free energy at 298.15 K (Hartree): -431.9085
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1223.7165960621
Atomization energy at 298.15 K (kcal/mol): -1229.129488696
Atomization enthalpy at 298.15 K (kcal/mol): -1236.2410481931
Atomization free energy at 298.15 K (kcal/mol): -1138.4010999311