Molecule SMILES: CC1=CC(=O)CC1C#C
Rotational constants A, B, C (GHz): 2.67802, 1.293, 0.93973
Dipole moment mu (Debye): 3.6646
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1231.4037
Zero-point vibrational energy (Hartree): 0.134366
Internal energy at 0 K (Hartree): -384.702336
Internal energy at 298.15 K (Hartree): -384.693528
Enthalpy at 298.15 K (Hartree): -384.692584
Free energy at 298.15 K (Hartree): -384.736206
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1795.5523700731
Atomization energy at 298.15 K (kcal/mol): -1805.1356875211
Atomization enthalpy at 298.15 K (kcal/mol): -1814.618603529
Atomization free energy at 298.15 K (kcal/mol): -1680.922163498