Molecule SMILES: CC1=C([O-])C(C[NH3+])=NO1
Rotational constants A, B, C (GHz): 3.0578, 1.31382, 0.95295
Dipole moment mu (Debye): 3.2854
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1215.1789
Zero-point vibrational energy (Hartree): 0.136671
Internal energy at 0 K (Hartree): -455.141695
Internal energy at 298.15 K (Hartree): -455.13298
Enthalpy at 298.15 K (Hartree): -455.132036
Free energy at 298.15 K (Hartree): -455.175226
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1637.0272814391
Atomization energy at 298.15 K (kcal/mol): -1646.6670746971
Atomization enthalpy at 298.15 K (kcal/mol): -1656.149990705
Atomization free energy at 298.15 K (kcal/mol): -1521.312111803