Molecule SMILES: NCC([NH3+])CCC([O-])=O
Rotational constants A, B, C (GHz): 4.19457, 0.73428, 0.65335
Dipole moment mu (Debye): 7.9186
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1699.3323
Zero-point vibrational energy (Hartree): 0.18362
Internal energy at 0 K (Hartree): -457.576561
Internal energy at 298.15 K (Hartree): -457.566544
Enthalpy at 298.15 K (Hartree): -457.5656
Free energy at 298.15 K (Hartree): -457.612133
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -1909.2243704051
Atomization energy at 298.15 K (kcal/mol): -1921.6013579211
Atomization enthalpy at 298.15 K (kcal/mol): -1933.4562579491
Atomization free energy at 298.15 K (kcal/mol): -1768.048023094