Molecule SMILES: NC1=C(C[NH3+])C([O-])=CO1
Rotational constants A, B, C (GHz): 2.36656, 1.55789, 0.974
Dipole moment mu (Debye): 3.4157
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1172.5473
Zero-point vibrational energy (Hartree): 0.137618
Internal energy at 0 K (Hartree): -455.160436
Internal energy at 298.15 K (Hartree): -455.151674
Enthalpy at 298.15 K (Hartree): -455.15073
Free energy at 298.15 K (Hartree): -455.193848
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1648.787427608
Atomization energy at 298.15 K (kcal/mol): -1658.3977279431
Atomization enthalpy at 298.15 K (kcal/mol): -1667.880643951
Atomization free energy at 298.15 K (kcal/mol): -1532.997584401