Molecule SMILES: COC1(C)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.86293, 1.20303, 0.99694
Dipole moment mu (Debye): 1.428
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1282.6841
Zero-point vibrational energy (Hartree): 0.178152
Internal energy at 0 K (Hartree): -387.040614
Internal energy at 298.15 K (Hartree): -387.029973
Enthalpy at 298.15 K (Hartree): -387.029029
Free energy at 298.15 K (Hartree): -387.075516
Heat capacity at 298.15 K (cal/mol K): 39.519
Atomization energy at 0 K (kcal/mol): -2007.1396197471
Atomization energy at 298.15 K (kcal/mol): -2019.126924174
Atomization enthalpy at 298.15 K (kcal/mol): -2030.981824202
Atomization free energy at 298.15 K (kcal/mol): -1866.4150789161