Molecule SMILES: COC1C(CO)C1C#C
Rotational constants A, B, C (GHz): 2.17749, 1.32214, 1.02655
Dipole moment mu (Debye): 2.5637
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1244.9999
Zero-point vibrational energy (Hartree): 0.156603
Internal energy at 0 K (Hartree): -422.957514
Internal energy at 298.15 K (Hartree): -422.947527
Enthalpy at 298.15 K (Hartree): -422.946583
Free energy at 298.15 K (Hartree): -422.992539
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -1818.6603889981
Atomization energy at 298.15 K (kcal/mol): -1829.280351314
Atomization enthalpy at 298.15 K (kcal/mol): -1839.949259332
Atomization free energy at 298.15 K (kcal/mol): -1691.127969874