Molecule SMILES: [NH3+]CC1=NNC=C1[O-]
Rotational constants A, B, C (GHz): 3.63524, 1.91209, 1.30243
Dipole moment mu (Debye): 1.393
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 896.9586
Zero-point vibrational energy (Hartree): 0.122255
Internal energy at 0 K (Hartree): -395.991792
Internal energy at 298.15 K (Hartree): -395.984683
Enthalpy at 298.15 K (Hartree): -395.983739
Free energy at 298.15 K (Hartree): -396.022989
Heat capacity at 298.15 K (cal/mol K): 27.16
Atomization energy at 0 K (kcal/mol): -1434.881532179
Atomization energy at 298.15 K (kcal/mol): -1443.7513718941
Atomization enthalpy at 298.15 K (kcal/mol): -1452.0489234011
Atomization free energy at 298.15 K (kcal/mol): -1333.4622725811