Molecule SMILES: CC1(CC2CC1O2)C#C
Rotational constants A, B, C (GHz): 2.82262, 1.55131, 1.31024
Dipole moment mu (Debye): 1.1584
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1039.3077
Zero-point vibrational energy (Hartree): 0.159156
Internal energy at 0 K (Hartree): -385.838973
Internal energy at 298.15 K (Hartree): -385.83095
Enthalpy at 298.15 K (Hartree): -385.830005
Free energy at 298.15 K (Hartree): -385.870971
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1880.9506973921
Atomization energy at 298.15 K (kcal/mol): -1892.8037148931
Atomization enthalpy at 298.15 K (kcal/mol): -1903.471995402
Atomization free energy at 298.15 K (kcal/mol): -1751.7748321971