Molecule SMILES: CCCC(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.52445, 0.9452, 0.73467
Dipole moment mu (Debye): 5.9549
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1603.786
Zero-point vibrational energy (Hartree): 0.194143
Internal energy at 0 K (Hartree): -441.530928
Internal energy at 298.15 K (Hartree): -441.520607
Enthalpy at 298.15 K (Hartree): -441.519663
Free energy at 298.15 K (Hartree): -441.566791
Heat capacity at 298.15 K (cal/mol K): 37.471
Atomization energy at 0 K (kcal/mol): -2029.1934235521
Atomization energy at 298.15 K (kcal/mol): -2042.2688285851
Atomization enthalpy at 298.15 K (kcal/mol): -2054.716724618
Atomization free energy at 298.15 K (kcal/mol): -1881.8223073931