Molecule SMILES: COC1(C)CC1C#CC
Rotational constants A, B, C (GHz): 2.80259, 0.90407, 0.78287
Dipole moment mu (Debye): 1.137
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1591.0713
Zero-point vibrational energy (Hartree): 0.178731
Internal energy at 0 K (Hartree): -387.047417
Internal energy at 298.15 K (Hartree): -387.036392
Enthalpy at 298.15 K (Hartree): -387.035447
Free energy at 298.15 K (Hartree): -387.085237
Heat capacity at 298.15 K (cal/mol K): 38.532
Atomization energy at 0 K (kcal/mol): -2011.408563474
Atomization energy at 298.15 K (kcal/mol): -2023.1549044451
Atomization enthalpy at 298.15 K (kcal/mol): -2035.009176964
Atomization free energy at 298.15 K (kcal/mol): -1872.5150939051