Molecule SMILES: OC1COC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.33828, 1.6806, 1.12173
Dipole moment mu (Debye): 5.212
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1057.6741
Zero-point vibrational energy (Hartree): 0.111256
Internal energy at 0 K (Hartree): -457.760159
Internal energy at 298.15 K (Hartree): -457.751792
Enthalpy at 298.15 K (Hartree): -457.750848
Free energy at 298.15 K (Hartree): -457.793281
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1558.8277373681
Atomization energy at 298.15 K (kcal/mol): -1566.909425779
Atomization enthalpy at 298.15 K (kcal/mol): -1575.206349777
Atomization free energy at 298.15 K (kcal/mol): -1456.587068489