Molecule SMILES: CCC[NH2+]C(C)C([O-])=O
Rotational constants A, B, C (GHz): 3.52205, 0.69393, 0.60717
Dipole moment mu (Debye): 5.3282
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1873.55
Zero-point vibrational energy (Hartree): 0.193088
Internal energy at 0 K (Hartree): -441.526154
Internal energy at 298.15 K (Hartree): -441.515477
Enthalpy at 298.15 K (Hartree): -441.514533
Free energy at 298.15 K (Hartree): -441.563085
Heat capacity at 298.15 K (cal/mol K): 37.811
Atomization energy at 0 K (kcal/mol): -2026.1976955861
Atomization energy at 298.15 K (kcal/mol): -2039.0497074151
Atomization enthalpy at 298.15 K (kcal/mol): -2051.497603448
Atomization free energy at 298.15 K (kcal/mol): -1879.4967590391