Molecule SMILES: CC1CC2(CC2O1)C#C
Rotational constants A, B, C (GHz): 3.50826, 1.17028, 1.01307
Dipole moment mu (Debye): 0.8311
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1227.9683
Zero-point vibrational energy (Hartree): 0.158148
Internal energy at 0 K (Hartree): -385.852117
Internal energy at 298.15 K (Hartree): -385.843516
Enthalpy at 298.15 K (Hartree): -385.842572
Free energy at 298.15 K (Hartree): -385.885145
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1889.1986756881
Atomization energy at 298.15 K (kcal/mol): -1900.6889929871
Atomization enthalpy at 298.15 K (kcal/mol): -1911.357901005
Atomization free energy at 298.15 K (kcal/mol): -1760.6691447631