Molecule SMILES: CC1C2CC(O2)C1C#C
Rotational constants A, B, C (GHz): 2.74859, 1.57157, 1.24895
Dipole moment mu (Debye): 1.8633
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1061.7921
Zero-point vibrational energy (Hartree): 0.159354
Internal energy at 0 K (Hartree): -385.836837
Internal energy at 298.15 K (Hartree): -385.828791
Enthalpy at 298.15 K (Hartree): -385.827846
Free energy at 298.15 K (Hartree): -385.869092
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1879.6103381681
Atomization energy at 298.15 K (kcal/mol): -1891.4489229621
Atomization enthalpy at 298.15 K (kcal/mol): -1902.117203471
Atomization free energy at 298.15 K (kcal/mol): -1750.5957427861