Molecule SMILES: CC#CC12OC1C1OC21
Rotational constants A, B, C (GHz): 5.07601, 0.90074, 0.8448
Dipole moment mu (Debye): 3.6133
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1374.3386
Zero-point vibrational energy (Hartree): 0.109499
Internal energy at 0 K (Hartree): -420.500302
Internal energy at 298.15 K (Hartree): -420.492067
Enthalpy at 298.15 K (Hartree): -420.491123
Free energy at 298.15 K (Hartree): -420.534738
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1532.440983918
Atomization energy at 298.15 K (kcal/mol): -1540.6061310261
Atomization enthalpy at 298.15 K (kcal/mol): -1548.9030550241
Atomization free energy at 298.15 K (kcal/mol): -1431.280885537