Molecule SMILES: OCC(=[NH2+])NCC([O-])=O
Rotational constants A, B, C (GHz): 4.65364, 0.69114, 0.61306
Dipole moment mu (Debye): 6.6431
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1713.0862
Zero-point vibrational energy (Hartree): 0.134839
Internal energy at 0 K (Hartree): -492.321561
Internal energy at 298.15 K (Hartree): -492.311767
Enthalpy at 298.15 K (Hartree): -492.310823
Free energy at 298.15 K (Hartree): -492.357469
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1613.21896247
Atomization energy at 298.15 K (kcal/mol): -1622.1810460081
Atomization enthalpy at 298.15 K (kcal/mol): -1631.663962016
Atomization free energy at 298.15 K (kcal/mol): -1498.739358055