Molecule SMILES: CC[NH+](C)CCC([O-])=O
Rotational constants A, B, C (GHz): 2.9913, 0.88234, 0.79616
Dipole moment mu (Debye): 6.1106
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1538.0029
Zero-point vibrational energy (Hartree): 0.193317
Internal energy at 0 K (Hartree): -441.518318
Internal energy at 298.15 K (Hartree): -441.508071
Enthalpy at 298.15 K (Hartree): -441.507127
Free energy at 298.15 K (Hartree): -441.554295
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -2021.2805350621
Atomization energy at 298.15 K (kcal/mol): -2034.4023757611
Atomization enthalpy at 298.15 K (kcal/mol): -2046.8502717941
Atomization free energy at 298.15 K (kcal/mol): -1873.9809549291