Molecule SMILES: COC1(COC1C)C#C
Rotational constants A, B, C (GHz): 2.10201, 1.41435, 1.22114
Dipole moment mu (Debye): 1.9179
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1165.6552
Zero-point vibrational energy (Hartree): 0.155679
Internal energy at 0 K (Hartree): -422.960085
Internal energy at 298.15 K (Hartree): -422.950202
Enthalpy at 298.15 K (Hartree): -422.949257
Free energy at 298.15 K (Hartree): -422.994876
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1820.273714637
Atomization energy at 298.15 K (kcal/mol): -1830.9589378891
Atomization enthalpy at 298.15 K (kcal/mol): -1841.627218398
Atomization free energy at 298.15 K (kcal/mol): -1692.594458407