Molecule SMILES: COC1(C)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.98677, 1.20364, 1.00714
Dipole moment mu (Debye): 2.009
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1240.388
Zero-point vibrational energy (Hartree): 0.154102
Internal energy at 0 K (Hartree): -422.957817
Internal energy at 298.15 K (Hartree): -422.947399
Enthalpy at 298.15 K (Hartree): -422.946455
Free energy at 298.15 K (Hartree): -422.992633
Heat capacity at 298.15 K (cal/mol K): 38.381
Atomization energy at 0 K (kcal/mol): -1818.850524225
Atomization energy at 298.15 K (kcal/mol): -1829.2000301621
Atomization enthalpy at 298.15 K (kcal/mol): -1839.86893818
Atomization free energy at 298.15 K (kcal/mol): -1691.18695572