Molecule SMILES: COC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.5661, 1.24172, 0.91349
Dipole moment mu (Debye): 3.3848
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1248.3203
Zero-point vibrational energy (Hartree): 0.109818
Internal energy at 0 K (Hartree): -457.729929
Internal energy at 298.15 K (Hartree): -457.721
Enthalpy at 298.15 K (Hartree): -457.720056
Free energy at 298.15 K (Hartree): -457.764269
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1539.8581402981
Atomization energy at 298.15 K (kcal/mol): -1547.587168651
Atomization enthalpy at 298.15 K (kcal/mol): -1555.8840926491
Atomization free energy at 298.15 K (kcal/mol): -1438.3817773811