Molecule SMILES: NC(=[NH2+])N1CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.69485, 1.65016, 1.35938
Dipole moment mu (Debye): 2.3494
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 971.659
Zero-point vibrational energy (Hartree): 0.12539
Internal energy at 0 K (Hartree): -471.216675
Internal energy at 298.15 K (Hartree): -471.208748
Enthalpy at 298.15 K (Hartree): -471.207804
Free energy at 298.15 K (Hartree): -471.248863
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1535.473734915
Atomization energy at 298.15 K (kcal/mol): -1544.7188250121
Atomization enthalpy at 298.15 K (kcal/mol): -1553.608745015
Atomization free energy at 298.15 K (kcal/mol): -1425.293194659