Molecule SMILES: OC1COC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.20065, 1.48474, 1.32296
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1041.918
Zero-point vibrational energy (Hartree): 0.109445
Internal energy at 0 K (Hartree): -457.702768
Internal energy at 298.15 K (Hartree): -457.694035
Enthalpy at 298.15 K (Hartree): -457.693091
Free energy at 298.15 K (Hartree): -457.736299
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1522.8143683491
Atomization energy at 298.15 K (kcal/mol): -1530.666388466
Atomization enthalpy at 298.15 K (kcal/mol): -1538.963312464
Atomization free energy at 298.15 K (kcal/mol): -1420.830350651