Molecule SMILES: OCC1(CO1)C#CC#C
Rotational constants A, B, C (GHz): 3.0652, 0.85102, 0.71715
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1533.2253
Zero-point vibrational energy (Hartree): 0.109417
Internal energy at 0 K (Hartree): -420.537272
Internal energy at 298.15 K (Hartree): -420.527985
Enthalpy at 298.15 K (Hartree): -420.527041
Free energy at 298.15 K (Hartree): -420.572059
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1555.639991648
Atomization energy at 298.15 K (kcal/mol): -1563.1449992881
Atomization enthalpy at 298.15 K (kcal/mol): -1571.441923286
Atomization free energy at 298.15 K (kcal/mol): -1454.700148926