Molecule SMILES: C#CC1C2OCOC12
Rotational constants A, B, C (GHz): 3.59332, 1.95451, 1.80396
Dipole moment mu (Debye): 0.9236
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 777.8007
Zero-point vibrational energy (Hartree): 0.106759
Internal energy at 0 K (Hartree): -382.471591
Internal energy at 298.15 K (Hartree): -382.464701
Enthalpy at 298.15 K (Hartree): -382.463757
Free energy at 298.15 K (Hartree): -382.502774
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1418.272623967
Atomization energy at 298.15 K (kcal/mol): -1426.392590427
Atomization enthalpy at 298.15 K (kcal/mol): -1434.097145929
Atomization free energy at 298.15 K (kcal/mol): -1324.198357214