Molecule SMILES: C[NH+](C)C1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.26761, 1.43983, 1.16435
Dipole moment mu (Debye): 5.1553
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1161.7101
Zero-point vibrational energy (Hartree): 0.169777
Internal energy at 0 K (Hartree): -440.297489
Internal energy at 298.15 K (Hartree): -440.287982
Enthalpy at 298.15 K (Hartree): -440.287038
Free energy at 298.15 K (Hartree): -440.332757
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -1883.0509700151
Atomization energy at 298.15 K (kcal/mol): -1894.8600618861
Atomization enthalpy at 298.15 K (kcal/mol): -1906.121965909
Atomization free energy at 298.15 K (kcal/mol): -1748.6774477731