Molecule SMILES: CC(C[NH3+])CCC([O-])=O
Rotational constants A, B, C (GHz): 2.60345, 0.9705, 0.76564
Dipole moment mu (Debye): 6.9899
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1525.8495
Zero-point vibrational energy (Hartree): 0.194531
Internal energy at 0 K (Hartree): -441.526871
Internal energy at 298.15 K (Hartree): -441.516764
Enthalpy at 298.15 K (Hartree): -441.51582
Free energy at 298.15 K (Hartree): -441.562385
Heat capacity at 298.15 K (cal/mol K): 37.136
Atomization energy at 0 K (kcal/mol): -2026.6476195391
Atomization energy at 298.15 K (kcal/mol): -2039.8573114981
Atomization enthalpy at 298.15 K (kcal/mol): -2052.3052075311
Atomization free energy at 298.15 K (kcal/mol): -1879.0575027391