Molecule SMILES: CC1C2(C)CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.85136, 1.33069, 1.07436
Dipole moment mu (Debye): 2.0587
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1188.7492
Zero-point vibrational energy (Hartree): 0.156097
Internal energy at 0 K (Hartree): -385.800996
Internal energy at 298.15 K (Hartree): -385.791835
Enthalpy at 298.15 K (Hartree): -385.790891
Free energy at 298.15 K (Hartree): -385.834318
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1857.1197880991
Atomization energy at 298.15 K (kcal/mol): -1868.2587003581
Atomization enthalpy at 298.15 K (kcal/mol): -1878.927608376
Atomization free energy at 298.15 K (kcal/mol): -1728.7747448201