Molecule SMILES: C(COCC#CC=O)O
Rotational constants A, B, C (GHz): 5.40693, 0.47857, 0.45003
Dipole moment mu (Debye): 2.7996
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2305.2437
Zero-point vibrational energy (Hartree): 0.132523
Internal energy at 0 K (Hartree): -458.915619
Internal energy at 298.15 K (Hartree): -458.905242
Enthalpy at 298.15 K (Hartree): -458.904298
Free energy at 298.15 K (Hartree): -458.953352
Heat capacity at 298.15 K (cal/mol K): 34.126
Atomization energy at 0 K (kcal/mol): -1656.0376665941
Atomization energy at 298.15 K (kcal/mol): -1664.635167403
Atomization enthalpy at 298.15 K (kcal/mol): -1674.118083411
Atomization free energy at 298.15 K (kcal/mol): -1543.319479942