Molecule SMILES: C#CC12COC3C1OC23
Rotational constants A, B, C (GHz): 3.09855, 1.7344, 1.27424
Dipole moment mu (Debye): 1.1411
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 951.017
Zero-point vibrational energy (Hartree): 0.112047
Internal energy at 0 K (Hartree): -420.515577
Internal energy at 298.15 K (Hartree): -420.508688
Enthalpy at 298.15 K (Hartree): -420.507744
Free energy at 298.15 K (Hartree): -420.546723
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1542.0261838931
Atomization energy at 298.15 K (kcal/mol): -1551.035958115
Atomization enthalpy at 298.15 K (kcal/mol): -1559.3328821131
Atomization free energy at 298.15 K (kcal/mol): -1438.801580902