Molecule SMILES: C[NH+](C)C(C)(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.17787, 1.37123, 1.22859
Dipole moment mu (Debye): 4.6798
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1188.1023
Zero-point vibrational energy (Hartree): 0.192112
Internal energy at 0 K (Hartree): -441.513557
Internal energy at 298.15 K (Hartree): -441.503191
Enthalpy at 298.15 K (Hartree): -441.502247
Free energy at 298.15 K (Hartree): -441.548032
Heat capacity at 298.15 K (cal/mol K): 39.071
Atomization energy at 0 K (kcal/mol): -2018.2929647131
Atomization energy at 298.15 K (kcal/mol): -2031.3401318411
Atomization enthalpy at 298.15 K (kcal/mol): -2043.788027874
Atomization free energy at 298.15 K (kcal/mol): -1870.050866062