Molecule SMILES: CCCC(=O)C#CC
Rotational constants A, B, C (GHz): 5.07471, 0.78973, 0.69506
Dipole moment mu (Debye): 3.3697
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1646.9415
Zero-point vibrational energy (Hartree): 0.150268
Internal energy at 0 K (Hartree): -347.80821
Internal energy at 298.15 K (Hartree): -347.797994
Enthalpy at 298.15 K (Hartree): -347.79705
Free energy at 298.15 K (Hartree): -347.8467
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1765.494688973
Atomization energy at 298.15 K (kcal/mol): -1775.0823989841
Atomization enthalpy at 298.15 K (kcal/mol): -1785.158938506
Atomization free energy at 298.15 K (kcal/mol): -1649.519730611