Molecule SMILES: COC(C)(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.20411, 1.34046, 1.17557
Dipole moment mu (Debye): 0.9794
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1219.9134
Zero-point vibrational energy (Hartree): 0.178888
Internal energy at 0 K (Hartree): -387.030481
Internal energy at 298.15 K (Hartree): -387.020165
Enthalpy at 298.15 K (Hartree): -387.019221
Free energy at 298.15 K (Hartree): -387.065345
Heat capacity at 298.15 K (cal/mol K): 38.48
Atomization energy at 0 K (kcal/mol): -2000.7810710501
Atomization energy at 298.15 K (kcal/mol): -2012.9723159021
Atomization enthalpy at 298.15 K (kcal/mol): -2024.82721593
Atomization free energy at 298.15 K (kcal/mol): -1860.0326848771