Molecule SMILES: COC(C)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.21598, 1.24215, 1.08506
Dipole moment mu (Debye): 1.5877
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1252.2797
Zero-point vibrational energy (Hartree): 0.154847
Internal energy at 0 K (Hartree): -422.955135
Internal energy at 298.15 K (Hartree): -422.944918
Enthalpy at 298.15 K (Hartree): -422.943974
Free energy at 298.15 K (Hartree): -422.99062
Heat capacity at 298.15 K (cal/mol K): 36.664
Atomization energy at 0 K (kcal/mol): -1817.1675450871
Atomization energy at 298.15 K (kcal/mol): -1827.643180333
Atomization enthalpy at 298.15 K (kcal/mol): -1838.3120883511
Atomization free energy at 298.15 K (kcal/mol): -1689.923780103