Molecule SMILES: [NH3+]C1CC1C#CC([O-])=O
Rotational constants A, B, C (GHz): 3.87357, 0.71938, 0.65631
Dipole moment mu (Debye): 5.713
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1668.5645
Zero-point vibrational energy (Hartree): 0.12325
Internal energy at 0 K (Hartree): -437.86339
Internal energy at 298.15 K (Hartree): -437.853914
Enthalpy at 298.15 K (Hartree): -437.852969
Free energy at 298.15 K (Hartree): -437.899692
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1611.3351804521
Atomization energy at 298.15 K (kcal/mol): -1619.6095141261
Atomization enthalpy at 298.15 K (kcal/mol): -1628.49880662
Atomization free energy at 298.15 K (kcal/mol): -1504.3524260601