Molecule SMILES: NC(=[NH2+])C1=COC(=O)[N-]1
Rotational constants A, B, C (GHz): 2.98149, 1.1371, 0.82669
Dipole moment mu (Debye): 7.2821
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1282.6184
Zero-point vibrational energy (Hartree): 0.100657
Internal energy at 0 K (Hartree): -470.066525
Internal energy at 298.15 K (Hartree): -470.057576
Enthalpy at 298.15 K (Hartree): -470.056632
Free energy at 298.15 K (Hartree): -470.100369
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1441.5958784791
Atomization energy at 298.15 K (kcal/mol): -1448.42254889
Atomization enthalpy at 298.15 K (kcal/mol): -1456.126476883
Atomization free energy at 298.15 K (kcal/mol): -1345.825454899