Molecule SMILES: CC(=N[O-])C(O)C(N)=[NH2+]
Rotational constants A, B, C (GHz): 2.57878, 1.2023, 0.85669
Dipole moment mu (Debye): 5.8588
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1318.7473
Zero-point vibrational energy (Hartree): 0.146019
Internal energy at 0 K (Hartree): -472.355464
Internal energy at 298.15 K (Hartree): -472.345455
Enthalpy at 298.15 K (Hartree): -472.344511
Free energy at 298.15 K (Hartree): -472.391152
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -1622.222461602
Atomization energy at 298.15 K (kcal/mol): -1631.938183449
Atomization enthalpy at 298.15 K (kcal/mol): -1642.014095462
Atomization free energy at 298.15 K (kcal/mol): -1500.867241074