Molecule SMILES: COC(=[NH2+])NCC([O-])=O
Rotational constants A, B, C (GHz): 3.22351, 0.88135, 0.69851
Dipole moment mu (Debye): 6.4498
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1526.4754
Zero-point vibrational energy (Hartree): 0.134765
Internal energy at 0 K (Hartree): -492.3285
Internal energy at 298.15 K (Hartree): -492.31874
Enthalpy at 298.15 K (Hartree): -492.317796
Free energy at 298.15 K (Hartree): -492.364283
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1617.5732474211
Atomization energy at 298.15 K (kcal/mol): -1626.556666265
Atomization enthalpy at 298.15 K (kcal/mol): -1636.039582273
Atomization free energy at 298.15 K (kcal/mol): -1503.0152043811