Molecule SMILES: CCC[NH2+]CCC([O-])=O
Rotational constants A, B, C (GHz): 4.29441, 0.6077, 0.55472
Dipole moment mu (Debye): 6.3374
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 2020.9106
Zero-point vibrational energy (Hartree): 0.193964
Internal energy at 0 K (Hartree): -441.526834
Internal energy at 298.15 K (Hartree): -441.516509
Enthalpy at 298.15 K (Hartree): -441.515564
Free energy at 298.15 K (Hartree): -441.563428
Heat capacity at 298.15 K (cal/mol K): 36.637
Atomization energy at 0 K (kcal/mol): -2026.6244017061
Atomization energy at 298.15 K (kcal/mol): -2039.6972967031
Atomization enthalpy at 298.15 K (kcal/mol): -2052.144565227
Atomization free energy at 298.15 K (kcal/mol): -1879.7119946261