Molecule SMILES: C#CC12OC3CC1OC23
Rotational constants A, B, C (GHz): 3.45045, 1.60657, 1.38943
Dipole moment mu (Debye): 0.402
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 931.87
Zero-point vibrational energy (Hartree): 0.11257
Internal energy at 0 K (Hartree): -420.5329
Internal energy at 298.15 K (Hartree): -420.526269
Enthalpy at 298.15 K (Hartree): -420.525325
Free energy at 298.15 K (Hartree): -420.563783
Heat capacity at 298.15 K (cal/mol K): 27.094
Atomization energy at 0 K (kcal/mol): -1552.8965223001
Atomization energy at 298.15 K (kcal/mol): -1562.068193844
Atomization enthalpy at 298.15 K (kcal/mol): -1570.365117842
Atomization free energy at 298.15 K (kcal/mol): -1449.506884442