Molecule SMILES: COC1(C)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.20547, 1.32849, 1.25901
Dipole moment mu (Debye): 1.0154
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1161.7753
Zero-point vibrational energy (Hartree): 0.154954
Internal energy at 0 K (Hartree): -422.96164
Internal energy at 298.15 K (Hartree): -422.951342
Enthalpy at 298.15 K (Hartree): -422.950398
Free energy at 298.15 K (Hartree): -422.996292
Heat capacity at 298.15 K (cal/mol K): 37.753
Atomization energy at 0 K (kcal/mol): -1821.249491132
Atomization energy at 298.15 K (kcal/mol): -1831.674298149
Atomization enthalpy at 298.15 K (kcal/mol): -1842.343206167
Atomization free energy at 298.15 K (kcal/mol): -1693.483011151