Molecule SMILES: C[NH2+]CC1=C([O-])ON=N1
Rotational constants A, B, C (GHz): 3.70006, 1.10662, 0.8739
Dipole moment mu (Debye): 5.8897
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1277.3833
Zero-point vibrational energy (Hartree): 0.124455
Internal energy at 0 K (Hartree): -471.176919
Internal energy at 298.15 K (Hartree): -471.168645
Enthalpy at 298.15 K (Hartree): -471.167701
Free energy at 298.15 K (Hartree): -471.210105
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1510.5264871111
Atomization energy at 298.15 K (kcal/mol): -1519.5538315851
Atomization enthalpy at 298.15 K (kcal/mol): -1528.4437515881
Atomization free energy at 298.15 K (kcal/mol): -1400.9722008371