Molecule SMILES: OCC(COC=O)C#C
Rotational constants A, B, C (GHz): 2.74097, 0.91897, 0.72289
Dipole moment mu (Debye): 4.0347
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1499.8786
Zero-point vibrational energy (Hartree): 0.133043
Internal energy at 0 K (Hartree): -458.940701
Internal energy at 298.15 K (Hartree): -458.930815
Enthalpy at 298.15 K (Hartree): -458.929871
Free energy at 298.15 K (Hartree): -458.976745
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -1671.7768473321
Atomization energy at 298.15 K (kcal/mol): -1680.68245506
Atomization enthalpy at 298.15 K (kcal/mol): -1690.1653710681
Atomization free energy at 298.15 K (kcal/mol): -1557.998797979