Molecule SMILES: C1COC(O1)C#CCO
Rotational constants A, B, C (GHz): 4.18912, 0.72104, 0.70232
Dipole moment mu (Debye): 2.4292
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1636.073
Zero-point vibrational energy (Hartree): 0.135379
Internal energy at 0 K (Hartree): -458.913183
Internal energy at 298.15 K (Hartree): -458.903826
Enthalpy at 298.15 K (Hartree): -458.902882
Free energy at 298.15 K (Hartree): -458.950586
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1654.5090546701
Atomization energy at 298.15 K (kcal/mol): -1663.746614659
Atomization enthalpy at 298.15 K (kcal/mol): -1673.229530667
Atomization free energy at 298.15 K (kcal/mol): -1541.583790048