Molecule SMILES: OCCC#CC(O)C#C
Rotational constants A, B, C (GHz): 3.33639, 0.59806, 0.5293
Dipole moment mu (Debye): 2.6266
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 2016.4491
Zero-point vibrational energy (Hartree): 0.132101
Internal energy at 0 K (Hartree): -421.742363
Internal energy at 298.15 K (Hartree): -421.731601
Enthalpy at 298.15 K (Hartree): -421.730657
Free energy at 298.15 K (Hartree): -421.780653
Heat capacity at 298.15 K (cal/mol K): 36.855
Atomization energy at 0 K (kcal/mol): -1683.9938200531
Atomization energy at 298.15 K (kcal/mol): -1692.3503574061
Atomization enthalpy at 298.15 K (kcal/mol): -1701.833273414
Atomization free energy at 298.15 K (kcal/mol): -1571.881179586