Molecule SMILES: C[NH+](C)CCCC([O-])=O
Rotational constants A, B, C (GHz): 2.65983, 0.99629, 0.86862
Dipole moment mu (Debye): 6.3626
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1440.444
Zero-point vibrational energy (Hartree): 0.193459
Internal energy at 0 K (Hartree): -441.517325
Internal energy at 298.15 K (Hartree): -441.50721
Enthalpy at 298.15 K (Hartree): -441.506266
Free energy at 298.15 K (Hartree): -441.552867
Heat capacity at 298.15 K (cal/mol K): 36.729
Atomization energy at 0 K (kcal/mol): -2020.6574186251
Atomization energy at 298.15 K (kcal/mol): -2033.8620905121
Atomization enthalpy at 298.15 K (kcal/mol): -2046.309986545
Atomization free energy at 298.15 K (kcal/mol): -1873.0848720771