Molecule SMILES: COCC(=N[O-])C(N)=[NH2+]
Rotational constants A, B, C (GHz): 2.31333, 1.29152, 0.95563
Dipole moment mu (Debye): 5.7409
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 1255.5843
Zero-point vibrational energy (Hartree): 0.145121
Internal energy at 0 K (Hartree): -472.355705
Internal energy at 298.15 K (Hartree): -472.34601
Enthalpy at 298.15 K (Hartree): -472.345066
Free energy at 298.15 K (Hartree): -472.390196
Heat capacity at 298.15 K (cal/mol K): 35.501
Atomization energy at 0 K (kcal/mol): -1622.3736912711
Atomization energy at 298.15 K (kcal/mol): -1632.286450944
Atomization enthalpy at 298.15 K (kcal/mol): -1642.362362957
Atomization free energy at 298.15 K (kcal/mol): -1500.26734247