Molecule SMILES: OC1CC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.58635, 1.62786, 1.22844
Dipole moment mu (Debye): 1.8369
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1063.1138
Zero-point vibrational energy (Hartree): 0.159711
Internal energy at 0 K (Hartree): -385.846356
Internal energy at 298.15 K (Hartree): -385.83824
Enthalpy at 298.15 K (Hartree): -385.837295
Free energy at 298.15 K (Hartree): -385.878547
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1885.5835963391
Atomization energy at 298.15 K (kcal/mol): -1897.3782555031
Atomization enthalpy at 298.15 K (kcal/mol): -1908.046536012
Atomization free energy at 298.15 K (kcal/mol): -1756.5288403811