Molecule SMILES: CCOC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.20645, 1.26335, 0.94055
Dipole moment mu (Debye): 2.0794
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1318.6796
Zero-point vibrational energy (Hartree): 0.156116
Internal energy at 0 K (Hartree): -422.957184
Internal energy at 298.15 K (Hartree): -422.947393
Enthalpy at 298.15 K (Hartree): -422.946449
Free energy at 298.15 K (Hartree): -422.992645
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1818.453311028
Atomization energy at 298.15 K (kcal/mol): -1829.1962651081
Atomization enthalpy at 298.15 K (kcal/mol): -1839.865173126
Atomization free energy at 298.15 K (kcal/mol): -1691.194485828