Molecule SMILES: [NH3+]CC(NC=O)C([O-])=O
Rotational constants A, B, C (GHz): 2.67192, 1.20828, 0.86047
Dipole moment mu (Debye): 9.807
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1271.8033
Zero-point vibrational energy (Hartree): 0.135132
Internal energy at 0 K (Hartree): -492.309996
Internal energy at 298.15 K (Hartree): -492.301442
Enthalpy at 298.15 K (Hartree): -492.300498
Free energy at 298.15 K (Hartree): -492.343646
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1605.9618208851
Atomization energy at 298.15 K (kcal/mol): -1615.702015583
Atomization enthalpy at 298.15 K (kcal/mol): -1625.1849315911
Atomization free energy at 298.15 K (kcal/mol): -1490.065301148