Molecule SMILES: C#CC12OC1C1OC21
Rotational constants A, B, C (GHz): 5.41316, 1.69761, 1.52265
Dipole moment mu (Debye): 3.1165
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 800.7402
Zero-point vibrational energy (Hartree): 0.081167
Internal energy at 0 K (Hartree): -381.198712
Internal energy at 298.15 K (Hartree): -381.192351
Enthalpy at 298.15 K (Hartree): -381.191407
Free energy at 298.15 K (Hartree): -381.229025
Heat capacity at 298.15 K (cal/mol K): 24.768
Atomization energy at 0 K (kcal/mol): -1247.3812154701
Atomization energy at 298.15 K (kcal/mol): -1254.056028703
Atomization enthalpy at 298.15 K (kcal/mol): -1260.5745921951
Atomization free energy at 298.15 K (kcal/mol): -1166.131977659