Molecule SMILES: COC1CC1C(C)C#C
Rotational constants A, B, C (GHz): 2.77282, 1.02986, 0.85137
Dipole moment mu (Debye): 1.5528
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1430.506
Zero-point vibrational energy (Hartree): 0.17932
Internal energy at 0 K (Hartree): -387.030076
Internal energy at 298.15 K (Hartree): -387.019683
Enthalpy at 298.15 K (Hartree): -387.018738
Free energy at 298.15 K (Hartree): -387.065733
Heat capacity at 298.15 K (cal/mol K): 37.933
Atomization energy at 0 K (kcal/mol): -2000.5269299051
Atomization energy at 298.15 K (kcal/mol): -2012.6698565641
Atomization enthalpy at 298.15 K (kcal/mol): -2024.524129083
Atomization free energy at 298.15 K (kcal/mol): -1860.2761583691