Molecule SMILES: CC12CC1(O)CC2C#C
Rotational constants A, B, C (GHz): 2.69856, 1.30084, 1.13939
Dipole moment mu (Debye): 1.582
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1161.6011
Zero-point vibrational energy (Hartree): 0.156718
Internal energy at 0 K (Hartree): -385.829529
Internal energy at 298.15 K (Hartree): -385.820263
Enthalpy at 298.15 K (Hartree): -385.819319
Free energy at 298.15 K (Hartree): -385.86299
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -1875.024502396
Atomization energy at 298.15 K (kcal/mol): -1886.0975262101
Atomization enthalpy at 298.15 K (kcal/mol): -1896.766434228
Atomization free energy at 298.15 K (kcal/mol): -1746.7666828681