Molecule SMILES: COC1CC(C1)C#CC
Rotational constants A, B, C (GHz): 4.05886, 0.68272, 0.65273
Dipole moment mu (Debye): 1.1306
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1824.0971
Zero-point vibrational energy (Hartree): 0.180417
Internal energy at 0 K (Hartree): -387.048628
Internal energy at 298.15 K (Hartree): -387.038163
Enthalpy at 298.15 K (Hartree): -387.037219
Free energy at 298.15 K (Hartree): -387.08661
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -2012.1684768731
Atomization energy at 298.15 K (kcal/mol): -2024.266222884
Atomization enthalpy at 298.15 K (kcal/mol): -2036.121122912
Atomization free energy at 298.15 K (kcal/mol): -1873.376663762