Molecule SMILES: [NH3+]CC1=C(CO)N=N[N-]1
Rotational constants A, B, C (GHz): 2.27949, 1.63859, 1.07075
Dipole moment mu (Debye): 11.5295
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1108.2502
Zero-point vibrational energy (Hartree): 0.138655
Internal energy at 0 K (Hartree): -451.266582
Internal energy at 298.15 K (Hartree): -451.258509
Enthalpy at 298.15 K (Hartree): -451.257565
Free energy at 298.15 K (Hartree): -451.299268
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1554.5198880831
Atomization energy at 298.15 K (kcal/mol): -1564.5619146101
Atomization enthalpy at 298.15 K (kcal/mol): -1574.0448306181
Atomization free energy at 298.15 K (kcal/mol): -1437.9142831761