Molecule SMILES: CC1C(C=CC1=O)C#C
Rotational constants A, B, C (GHz): 2.88492, 1.27473, 0.98241
Dipole moment mu (Debye): 2.846
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1199.1832
Zero-point vibrational energy (Hartree): 0.134777
Internal energy at 0 K (Hartree): -384.694406
Internal energy at 298.15 K (Hartree): -384.685769
Enthalpy at 298.15 K (Hartree): -384.684825
Free energy at 298.15 K (Hartree): -384.72798
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1790.5762237031
Atomization energy at 298.15 K (kcal/mol): -1800.2668451901
Atomization enthalpy at 298.15 K (kcal/mol): -1809.749761198
Atomization free energy at 298.15 K (kcal/mol): -1675.7602744641