Molecule SMILES: CC12C[NH+](C1)C2C([O-])=O
Rotational constants A, B, C (GHz): 2.63327, 1.55814, 1.19435
Dipole moment mu (Debye): 10.1043
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1067.6782
Zero-point vibrational energy (Hartree): 0.148042
Internal energy at 0 K (Hartree): -439.013163
Internal energy at 298.15 K (Hartree): -439.004994
Enthalpy at 298.15 K (Hartree): -439.00405
Free energy at 298.15 K (Hartree): -439.046236
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1704.9764659951
Atomization energy at 298.15 K (kcal/mol): -1715.8480594201
Atomization enthalpy at 298.15 K (kcal/mol): -1725.923971433
Atomization free energy at 298.15 K (kcal/mol): -1582.5965232701