Molecule SMILES: CC1C[NH2+]C(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.43588, 1.09731, 0.93362
Dipole moment mu (Debye): 5.3503
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1289.8975
Zero-point vibrational energy (Hartree): 0.172979
Internal energy at 0 K (Hartree): -440.334365
Internal energy at 298.15 K (Hartree): -440.325697
Enthalpy at 298.15 K (Hartree): -440.324753
Free energy at 298.15 K (Hartree): -440.368662
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1906.1909918991
Atomization energy at 298.15 K (kcal/mol): -1918.5265638211
Atomization enthalpy at 298.15 K (kcal/mol): -1929.788467844
Atomization free energy at 298.15 K (kcal/mol): -1771.2081584181