Molecule SMILES: COC1(C)COC1C#C
Rotational constants A, B, C (GHz): 2.23426, 1.42919, 1.12026
Dipole moment mu (Debye): 2.4166
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1182.5998
Zero-point vibrational energy (Hartree): 0.155628
Internal energy at 0 K (Hartree): -422.955647
Internal energy at 298.15 K (Hartree): -422.945819
Enthalpy at 298.15 K (Hartree): -422.944875
Free energy at 298.15 K (Hartree): -422.990474
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1817.4888296951
Atomization energy at 298.15 K (kcal/mol): -1828.208565942
Atomization enthalpy at 298.15 K (kcal/mol): -1838.8774739601
Atomization free energy at 298.15 K (kcal/mol): -1689.832163789