Molecule SMILES: C[NH2+]CC1=N[N-]C(=O)O1
Rotational constants A, B, C (GHz): 4.32628, 0.87202, 0.79012
Dipole moment mu (Debye): 14.8116
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1438.1093
Zero-point vibrational energy (Hartree): 0.124301
Internal energy at 0 K (Hartree): -471.161129
Internal energy at 298.15 K (Hartree): -471.152152
Enthalpy at 298.15 K (Hartree): -471.151208
Free energy at 298.15 K (Hartree): -471.196623
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1500.618120001
Atomization energy at 298.15 K (kcal/mol): -1509.204325648
Atomization enthalpy at 298.15 K (kcal/mol): -1518.0942456511
Atomization free energy at 298.15 K (kcal/mol): -1392.5121244991