Molecule SMILES: NCC([NH3+])C(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.88982, 1.03266, 0.80815
Dipole moment mu (Debye): 5.3916
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1395.6715
Zero-point vibrational energy (Hartree): 0.159891
Internal energy at 0 K (Hartree): -493.509277
Internal energy at 298.15 K (Hartree): -493.499714
Enthalpy at 298.15 K (Hartree): -493.49877
Free energy at 298.15 K (Hartree): -493.543741
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -1730.6698220001
Atomization energy at 298.15 K (kcal/mol): -1741.553965605
Atomization enthalpy at 298.15 K (kcal/mol): -1752.2228736231
Atomization free energy at 298.15 K (kcal/mol): -1601.913132817