Molecule SMILES: CC1(O)COC1CC#C
Rotational constants A, B, C (GHz): 3.19614, 0.98169, 0.91088
Dipole moment mu (Debye): 2.9712
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1355.2097
Zero-point vibrational energy (Hartree): 0.155742
Internal energy at 0 K (Hartree): -422.971646
Internal energy at 298.15 K (Hartree): -422.961817
Enthalpy at 298.15 K (Hartree): -422.960873
Free energy at 298.15 K (Hartree): -423.006478
Heat capacity at 298.15 K (cal/mol K): 36.29
Atomization energy at 0 K (kcal/mol): -1827.5283461861
Atomization energy at 298.15 K (kcal/mol): -1838.247454924
Atomization enthalpy at 298.15 K (kcal/mol): -1848.916362942
Atomization free energy at 298.15 K (kcal/mol): -1699.8748178251