Molecule SMILES: COCCC(CO)C#C
Rotational constants A, B, C (GHz): 3.0861, 0.68771, 0.58009
Dipole moment mu (Debye): 0.8161
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1907.6248
Zero-point vibrational energy (Hartree): 0.179198
Internal energy at 0 K (Hartree): -424.174502
Internal energy at 298.15 K (Hartree): -424.163398
Enthalpy at 298.15 K (Hartree): -424.162454
Free energy at 298.15 K (Hartree): -424.211763
Heat capacity at 298.15 K (cal/mol K): 38.768
Atomization energy at 0 K (kcal/mol): -1954.4796919761
Atomization energy at 298.15 K (kcal/mol): -1966.175832227
Atomization enthalpy at 298.15 K (kcal/mol): -1978.0307322551
Atomization free energy at 298.15 K (kcal/mol): -1814.9794212041