Molecule SMILES: [O-]C1=C2C[NH2+]CC2=NO1
Rotational constants A, B, C (GHz): 3.26385, 1.5293, 1.07409
Dipole moment mu (Debye): 13.2123
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.1642
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1447
Electronic spatial extent r2 (Bohr^2): 1048.5325
Zero-point vibrational energy (Hartree): 0.115955
Internal energy at 0 K (Hartree): -453.885937
Internal energy at 298.15 K (Hartree): -453.878999
Enthalpy at 298.15 K (Hartree): -453.878055
Free energy at 298.15 K (Hartree): -453.917504
Heat capacity at 298.15 K (cal/mol K): 26.575
Atomization energy at 0 K (kcal/mol): -1476.8794545311
Atomization energy at 298.15 K (kcal/mol): -1485.8572257941
Atomization enthalpy at 298.15 K (kcal/mol): -1494.154149792
Atomization free energy at 298.15 K (kcal/mol): -1373.3028189911