Molecule SMILES: COC1COC(C1)C#C
Rotational constants A, B, C (GHz): 4.61788, 0.91347, 0.84947
Dipole moment mu (Debye): 2.2495
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1398.4491
Zero-point vibrational energy (Hartree): 0.157631
Internal energy at 0 K (Hartree): -422.980138
Internal energy at 298.15 K (Hartree): -422.970808
Enthalpy at 298.15 K (Hartree): -422.969863
Free energy at 298.15 K (Hartree): -423.015194
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1832.8571526141
Atomization energy at 298.15 K (kcal/mol): -1843.889388343
Atomization enthalpy at 298.15 K (kcal/mol): -1854.557668852
Atomization free energy at 298.15 K (kcal/mol): -1705.344186269