Molecule SMILES: CC([NH3+])C1=N[N-]C(=O)O1
Rotational constants A, B, C (GHz): 3.1359, 0.62434, 0.59403
Dipole moment mu (Debye): 7.1473
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.1082
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1934.9477
Zero-point vibrational energy (Hartree): 0.118937
Internal energy at 0 K (Hartree): -471.207719
Internal energy at 298.15 K (Hartree): -471.196434
Enthalpy at 298.15 K (Hartree): -471.19549
Free energy at 298.15 K (Hartree): -471.248979
Heat capacity at 298.15 K (cal/mol K): 35.807
Atomization energy at 0 K (kcal/mol): -1529.853764311
Atomization energy at 298.15 K (kcal/mol): -1536.9916791861
Atomization enthalpy at 298.15 K (kcal/mol): -1545.8815991891
Atomization free energy at 298.15 K (kcal/mol): -1425.3659857031