Molecule SMILES: CC1C2CC(O)(C#C)C12
Rotational constants A, B, C (GHz): 2.28254, 1.66567, 1.17618
Dipole moment mu (Debye): 1.0352
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1103.8155
Zero-point vibrational energy (Hartree): 0.157072
Internal energy at 0 K (Hartree): -385.820666
Internal energy at 298.15 K (Hartree): -385.811631
Enthalpy at 298.15 K (Hartree): -385.810687
Free energy at 298.15 K (Hartree): -385.853781
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1869.4628901291
Atomization energy at 298.15 K (kcal/mol): -1880.680868522
Atomization enthalpy at 298.15 K (kcal/mol): -1891.34977654
Atomization free energy at 298.15 K (kcal/mol): -1740.9879524871