Molecule SMILES: COC(C#C)C1(C)CC1
Rotational constants A, B, C (GHz): 1.78663, 1.57957, 1.08443
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1242.3788
Zero-point vibrational energy (Hartree): 0.179065
Internal energy at 0 K (Hartree): -387.02956
Internal energy at 298.15 K (Hartree): -387.019244
Enthalpy at 298.15 K (Hartree): -387.0183
Free energy at 298.15 K (Hartree): -387.06452
Heat capacity at 298.15 K (cal/mol K): 38.22
Atomization energy at 0 K (kcal/mol): -2000.2031352611
Atomization energy at 298.15 K (kcal/mol): -2012.394380113
Atomization enthalpy at 298.15 K (kcal/mol): -2024.249280141
Atomization free energy at 298.15 K (kcal/mol): -1859.5149899521