Molecule SMILES: C[NH2+]CC1=NON=C1[O-]
Rotational constants A, B, C (GHz): 3.67162, 1.10387, 0.87389
Dipole moment mu (Debye): 6.2407
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1279.3479
Zero-point vibrational energy (Hartree): 0.125193
Internal energy at 0 K (Hartree): -471.15535
Internal energy at 298.15 K (Hartree): -471.147276
Enthalpy at 298.15 K (Hartree): -471.146332
Free energy at 298.15 K (Hartree): -471.188408
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1496.99174549
Atomization energy at 298.15 K (kcal/mol): -1506.144591764
Atomization enthalpy at 298.15 K (kcal/mol): -1515.034511767
Atomization free energy at 298.15 K (kcal/mol): -1387.357138064