Molecule SMILES: CC1(O)COC1(C)C#C
Rotational constants A, B, C (GHz): 2.18645, 1.54034, 1.36065
Dipole moment mu (Debye): 0.6673
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1081.2454
Zero-point vibrational energy (Hartree): 0.155287
Internal energy at 0 K (Hartree): -422.979024
Internal energy at 298.15 K (Hartree): -422.96931
Enthalpy at 298.15 K (Hartree): -422.968366
Free energy at 298.15 K (Hartree): -423.012782
Heat capacity at 298.15 K (cal/mol K): 37.111
Atomization energy at 0 K (kcal/mol): -1832.158107588
Atomization energy at 298.15 K (kcal/mol): -1842.9493798611
Atomization enthalpy at 298.15 K (kcal/mol): -1853.618287879
Atomization free energy at 298.15 K (kcal/mol): -1703.8306345611