Molecule SMILES: CC1C(C)C(C#C)C1O
Rotational constants A, B, C (GHz): 1.80803, 1.71479, 1.23756
Dipole moment mu (Debye): 1.4574
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1150.8826
Zero-point vibrational energy (Hartree): 0.180357
Internal energy at 0 K (Hartree): -387.052575
Internal energy at 298.15 K (Hartree): -387.042612
Enthalpy at 298.15 K (Hartree): -387.041668
Free energy at 298.15 K (Hartree): -387.08675
Heat capacity at 298.15 K (cal/mol K): 37.872
Atomization energy at 0 K (kcal/mol): -2014.6452548961
Atomization energy at 298.15 K (kcal/mol): -2027.0580104251
Atomization enthalpy at 298.15 K (kcal/mol): -2038.912910453
Atomization free energy at 298.15 K (kcal/mol): -1873.4645150221