Molecule SMILES: CC1C=CC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.68121, 1.34984, 1.07553
Dipole moment mu (Debye): 2.6074
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1163.6609
Zero-point vibrational energy (Hartree): 0.13408
Internal energy at 0 K (Hartree): -384.685077
Internal energy at 298.15 K (Hartree): -384.676305
Enthalpy at 298.15 K (Hartree): -384.675361
Free energy at 298.15 K (Hartree): -384.719166
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1784.722192242
Atomization energy at 298.15 K (kcal/mol): -1794.3281000141
Atomization enthalpy at 298.15 K (kcal/mol): -1803.811016022
Atomization free energy at 298.15 K (kcal/mol): -1670.229410138