Molecule SMILES: COC1(CC1(C)O)C#C
Rotational constants A, B, C (GHz): 2.09386, 1.56978, 1.06805
Dipole moment mu (Debye): 1.9523
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1191.9701
Zero-point vibrational energy (Hartree): 0.154236
Internal energy at 0 K (Hartree): -422.961746
Internal energy at 298.15 K (Hartree): -422.951377
Enthalpy at 298.15 K (Hartree): -422.950433
Free energy at 298.15 K (Hartree): -422.996328
Heat capacity at 298.15 K (cal/mol K): 38.378
Atomization energy at 0 K (kcal/mol): -1821.3160070861
Atomization energy at 298.15 K (kcal/mol): -1831.6962609641
Atomization enthalpy at 298.15 K (kcal/mol): -1842.365168982
Atomization free energy at 298.15 K (kcal/mol): -1693.505601475