Molecule SMILES: C#CC12OC1C1OCC21
Rotational constants A, B, C (GHz): 4.30567, 1.28802, 1.18078
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1035.1605
Zero-point vibrational energy (Hartree): 0.111433
Internal energy at 0 K (Hartree): -420.510476
Internal energy at 298.15 K (Hartree): -420.503334
Enthalpy at 298.15 K (Hartree): -420.50239
Free energy at 298.15 K (Hartree): -420.541952
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1538.8252604841
Atomization energy at 298.15 K (kcal/mol): -1547.676274929
Atomization enthalpy at 298.15 K (kcal/mol): -1555.973198927
Atomization free energy at 298.15 K (kcal/mol): -1435.807735463