Molecule SMILES: NCC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.88209, 0.83568, 0.80633
Dipole moment mu (Debye): 5.2312
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1434.7554
Zero-point vibrational energy (Hartree): 0.154561
Internal energy at 0 K (Hartree): -418.274516
Internal energy at 298.15 K (Hartree): -418.265425
Enthalpy at 298.15 K (Hartree): -418.264481
Free energy at 298.15 K (Hartree): -418.309485
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1623.879085362
Atomization energy at 298.15 K (kcal/mol): -1634.170860471
Atomization enthalpy at 298.15 K (kcal/mol): -1644.247399993
Atomization free energy at 298.15 K (kcal/mol): -1504.822430301