Molecule SMILES: C#CC12COC1C1OC21
Rotational constants A, B, C (GHz): 3.04431, 1.60516, 1.30862
Dipole moment mu (Debye): 2.323
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 965.8242
Zero-point vibrational energy (Hartree): 0.11133
Internal energy at 0 K (Hartree): -420.509738
Internal energy at 298.15 K (Hartree): -420.502572
Enthalpy at 298.15 K (Hartree): -420.501628
Free energy at 298.15 K (Hartree): -420.541183
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1538.3621588421
Atomization energy at 298.15 K (kcal/mol): -1547.198113071
Atomization enthalpy at 298.15 K (kcal/mol): -1555.495037069
Atomization free energy at 298.15 K (kcal/mol): -1435.325181042