Molecule SMILES: C#CCC12OC1C1OC21
Rotational constants A, B, C (GHz): 3.77102, 1.19537, 1.06821
Dipole moment mu (Debye): 3.3332
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1120.1392
Zero-point vibrational energy (Hartree): 0.109426
Internal energy at 0 K (Hartree): -420.487037
Internal energy at 298.15 K (Hartree): -420.479257
Enthalpy at 298.15 K (Hartree): -420.478313
Free energy at 298.15 K (Hartree): -420.519811
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1524.1170770331
Atomization energy at 298.15 K (kcal/mol): -1532.5677407361
Atomization enthalpy at 298.15 K (kcal/mol): -1540.8646647341
Atomization free energy at 298.15 K (kcal/mol): -1421.914058694