Molecule SMILES: COC1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.54605, 1.3517, 1.04171
Dipole moment mu (Debye): 1.5456
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1214.1812
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -385.796687
Internal energy at 298.15 K (Hartree): -385.78803
Enthalpy at 298.15 K (Hartree): -385.787086
Free energy at 298.15 K (Hartree): -385.830124
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1854.4158518181
Atomization energy at 298.15 K (kcal/mol): -1865.871028613
Atomization enthalpy at 298.15 K (kcal/mol): -1876.539936631
Atomization free energy at 298.15 K (kcal/mol): -1726.142972074