Molecule SMILES: C#CC12OCC3OC1C23
Rotational constants A, B, C (GHz): 3.82352, 1.51604, 1.28302
Dipole moment mu (Debye): 2.2159
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 964.7422
Zero-point vibrational energy (Hartree): 0.112082
Internal energy at 0 K (Hartree): -420.533941
Internal energy at 298.15 K (Hartree): -420.527041
Enthalpy at 298.15 K (Hartree): -420.526097
Free energy at 298.15 K (Hartree): -420.56507
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1553.5497591691
Atomization energy at 298.15 K (kcal/mol): -1562.552630792
Atomization enthalpy at 298.15 K (kcal/mol): -1570.84955479
Atomization free energy at 298.15 K (kcal/mol): -1450.314488525