Molecule SMILES: COC1CC1(C)C#CC
Rotational constants A, B, C (GHz): 2.90555, 0.82037, 0.78431
Dipole moment mu (Debye): 1.0791
Isotropic polarizability alpha (Bohr^3): 90.18
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1625.4248
Zero-point vibrational energy (Hartree): 0.179002
Internal energy at 0 K (Hartree): -387.047595
Internal energy at 298.15 K (Hartree): -387.036578
Enthalpy at 298.15 K (Hartree): -387.035633
Free energy at 298.15 K (Hartree): -387.085456
Heat capacity at 298.15 K (cal/mol K): 38.465
Atomization energy at 0 K (kcal/mol): -2011.5202600761
Atomization energy at 298.15 K (kcal/mol): -2023.271621119
Atomization enthalpy at 298.15 K (kcal/mol): -2035.125893638
Atomization free energy at 298.15 K (kcal/mol): -1872.6525183761