Molecule SMILES: OC1C2OC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.32727, 1.61677, 1.1966
Dipole moment mu (Debye): 3.4068
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1020.1164
Zero-point vibrational energy (Hartree): 0.086986
Internal energy at 0 K (Hartree): -456.512884
Internal energy at 298.15 K (Hartree): -456.505073
Enthalpy at 298.15 K (Hartree): -456.504128
Free energy at 298.15 K (Hartree): -456.545227
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1404.003069307
Atomization energy at 298.15 K (kcal/mol): -1410.656547234
Atomization enthalpy at 298.15 K (kcal/mol): -1417.766851713
Atomization free energy at 298.15 K (kcal/mol): -1314.644532689