Molecule SMILES: COC(C(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.77606, 0.62992, 0.62501
Dipole moment mu (Debye): 0.9601
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1842.0156
Zero-point vibrational energy (Hartree): 0.132231
Internal energy at 0 K (Hartree): -492.321846
Internal energy at 298.15 K (Hartree): -492.310343
Enthalpy at 298.15 K (Hartree): -492.309399
Free energy at 298.15 K (Hartree): -492.362043
Heat capacity at 298.15 K (cal/mol K): 37.448
Atomization energy at 0 K (kcal/mol): -1613.397802535
Atomization energy at 298.15 K (kcal/mol): -1621.2874731921
Atomization enthalpy at 298.15 K (kcal/mol): -1630.7703892
Atomization free energy at 298.15 K (kcal/mol): -1501.609584221