Molecule SMILES: [NH3+]C(COC=N)C([O-])=O
Rotational constants A, B, C (GHz): 3.43022, 0.94544, 0.79948
Dipole moment mu (Debye): 5.9284
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1382.2803
Zero-point vibrational energy (Hartree): 0.136526
Internal energy at 0 K (Hartree): -492.313936
Internal energy at 298.15 K (Hartree): -492.304861
Enthalpy at 298.15 K (Hartree): -492.303916
Free energy at 298.15 K (Hartree): -492.348825
Heat capacity at 298.15 K (cal/mol K): 32.459
Atomization energy at 0 K (kcal/mol): -1608.4342063451
Atomization energy at 298.15 K (kcal/mol): -1617.8474688541
Atomization enthalpy at 298.15 K (kcal/mol): -1627.329757353
Atomization free energy at 298.15 K (kcal/mol): -1493.315170259