Molecule SMILES: O=C1CCOC(O1)C#C
Rotational constants A, B, C (GHz): 2.59965, 1.4677, 1.17459
Dipole moment mu (Debye): 3.4961
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1058.394
Zero-point vibrational energy (Hartree): 0.112044
Internal energy at 0 K (Hartree): -457.755529
Internal energy at 298.15 K (Hartree): -457.747588
Enthalpy at 298.15 K (Hartree): -457.746643
Free energy at 298.15 K (Hartree): -457.788571
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1555.9223706981
Atomization energy at 298.15 K (kcal/mol): -1564.2713779431
Atomization enthalpy at 298.15 K (kcal/mol): -1572.5676744321
Atomization free energy at 298.15 K (kcal/mol): -1453.631501099