Molecule SMILES: COCCOC(=O)C#C
Rotational constants A, B, C (GHz): 3.50576, 0.72902, 0.63038
Dipole moment mu (Debye): 2.7142
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1745.329
Zero-point vibrational energy (Hartree): 0.132228
Internal energy at 0 K (Hartree): -458.937512
Internal energy at 298.15 K (Hartree): -458.927383
Enthalpy at 298.15 K (Hartree): -458.926439
Free energy at 298.15 K (Hartree): -458.974408
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1669.7757211311
Atomization energy at 298.15 K (kcal/mol): -1678.528844172
Atomization enthalpy at 298.15 K (kcal/mol): -1688.01176018
Atomization free energy at 298.15 K (kcal/mol): -1556.532309446