Molecule SMILES: OC1C2C3OC1C23C#C
Rotational constants A, B, C (GHz): 4.13526, 1.23609, 1.14672
Dipole moment mu (Debye): 1.4651
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1062.581
Zero-point vibrational energy (Hartree): 0.111894
Internal energy at 0 K (Hartree): -420.522845
Internal energy at 298.15 K (Hartree): -420.515556
Enthalpy at 298.15 K (Hartree): -420.514612
Free energy at 298.15 K (Hartree): -420.554449
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1546.5869193051
Atomization energy at 298.15 K (kcal/mol): -1555.3456899271
Atomization enthalpy at 298.15 K (kcal/mol): -1563.642613925
Atomization free energy at 298.15 K (kcal/mol): -1443.649715436