Molecule SMILES: CC(C)([NH3+])CCC([O-])=O
Rotational constants A, B, C (GHz): 3.09402, 0.91426, 0.84976
Dipole moment mu (Debye): 6.952
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1464.2346
Zero-point vibrational energy (Hartree): 0.193143
Internal energy at 0 K (Hartree): -441.534016
Internal energy at 298.15 K (Hartree): -441.523825
Enthalpy at 298.15 K (Hartree): -441.52288
Free energy at 298.15 K (Hartree): -441.569451
Heat capacity at 298.15 K (cal/mol K): 38.348
Atomization energy at 0 K (kcal/mol): -2031.1311713441
Atomization energy at 298.15 K (kcal/mol): -2044.2881525471
Atomization enthalpy at 298.15 K (kcal/mol): -2056.735421071
Atomization free energy at 298.15 K (kcal/mol): -1883.4914813331