Molecule SMILES: [NH3+]CC1=NC(=O)N=C[N-]1
Rotational constants A, B, C (GHz): 2.97351, 1.37256, 0.95251
Dipole moment mu (Debye): 6.7438
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1164.0116
Zero-point vibrational energy (Hartree): 0.115909
Internal energy at 0 K (Hartree): -450.192382
Internal energy at 298.15 K (Hartree): -450.184655
Enthalpy at 298.15 K (Hartree): -450.183711
Free energy at 298.15 K (Hartree): -450.225151
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1508.301340197
Atomization energy at 298.15 K (kcal/mol): -1516.7833793501
Atomization enthalpy at 298.15 K (kcal/mol): -1525.0803033481
Atomization free energy at 298.15 K (kcal/mol): -1405.118780309