Molecule SMILES: CC1=C([O-])C(=[NH2+])C=CO1
Rotational constants A, B, C (GHz): 2.42747, 1.83102, 1.05057
Dipole moment mu (Debye): 4.3751
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.175
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1318
Electronic spatial extent r2 (Bohr^2): 1088.0668
Zero-point vibrational energy (Hartree): 0.124179
Internal energy at 0 K (Hartree): -437.928447
Internal energy at 298.15 K (Hartree): -437.920071
Enthalpy at 298.15 K (Hartree): -437.919127
Free energy at 298.15 K (Hartree): -437.961375
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1652.1590334651
Atomization energy at 298.15 K (kcal/mol): -1661.123627039
Atomization enthalpy at 298.15 K (kcal/mol): -1670.013547042
Atomization free energy at 298.15 K (kcal/mol): -1543.059063707