Molecule SMILES: CCC([NH3+])CCC([O-])=O
Rotational constants A, B, C (GHz): 4.17159, 0.7265, 0.64859
Dipole moment mu (Debye): 7.0544
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1747.9255
Zero-point vibrational energy (Hartree): 0.194044
Internal energy at 0 K (Hartree): -441.532604
Internal energy at 298.15 K (Hartree): -441.522353
Enthalpy at 298.15 K (Hartree): -441.521409
Free energy at 298.15 K (Hartree): -441.568497
Heat capacity at 298.15 K (cal/mol K): 37.37
Atomization energy at 0 K (kcal/mol): -2030.2451286361
Atomization energy at 298.15 K (kcal/mol): -2043.3644592991
Atomization enthalpy at 298.15 K (kcal/mol): -2055.8123553321
Atomization free energy at 298.15 K (kcal/mol): -1882.8928377471