Molecule SMILES: C[NH+](C)C1CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.80796, 1.17395, 1.01769
Dipole moment mu (Debye): 6.0348
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1253.845
Zero-point vibrational energy (Hartree): 0.170369
Internal energy at 0 K (Hartree): -440.300795
Internal energy at 298.15 K (Hartree): -440.291533
Enthalpy at 298.15 K (Hartree): -440.290589
Free energy at 298.15 K (Hartree): -440.334751
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1885.1255147691
Atomization energy at 298.15 K (kcal/mol): -1897.0883463451
Atomization enthalpy at 298.15 K (kcal/mol): -1908.350250368
Atomization free energy at 298.15 K (kcal/mol): -1749.9287007191