Molecule SMILES: C#CCC1OCC2OC12
Rotational constants A, B, C (GHz): 4.23656, 1.0678, 0.93154
Dipole moment mu (Debye): 2.4376
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1241.9701
Zero-point vibrational energy (Hartree): 0.134928
Internal energy at 0 K (Hartree): -421.77109
Internal energy at 298.15 K (Hartree): -421.762956
Enthalpy at 298.15 K (Hartree): -421.762012
Free energy at 298.15 K (Hartree): -421.804253
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1702.0202710961
Atomization energy at 298.15 K (kcal/mol): -1712.025902101
Atomization enthalpy at 298.15 K (kcal/mol): -1721.5088181091
Atomization free energy at 298.15 K (kcal/mol): -1586.690391986