Molecule SMILES: [NH3+]C1(CC1)C#CC([O-])=O
Rotational constants A, B, C (GHz): 3.88024, 0.73607, 0.6525
Dipole moment mu (Debye): 5.8698
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1666.9659
Zero-point vibrational energy (Hartree): 0.122887
Internal energy at 0 K (Hartree): -437.862624
Internal energy at 298.15 K (Hartree): -437.853194
Enthalpy at 298.15 K (Hartree): -437.85225
Free energy at 298.15 K (Hartree): -437.898297
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1610.8545085581
Atomization energy at 298.15 K (kcal/mol): -1619.1577076461
Atomization enthalpy at 298.15 K (kcal/mol): -1628.0476276491
Atomization free energy at 298.15 K (kcal/mol): -1503.4770510051