Molecule SMILES: CC#CCCC(C)C=O
Rotational constants A, B, C (GHz): 3.79878, 0.54592, 0.49799
Dipole moment mu (Debye): 2.7527
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 2216.0354
Zero-point vibrational energy (Hartree): 0.178543
Internal energy at 0 K (Hartree): -387.084423
Internal energy at 298.15 K (Hartree): -387.072867
Enthalpy at 298.15 K (Hartree): -387.071923
Free energy at 298.15 K (Hartree): -387.124435
Heat capacity at 298.15 K (cal/mol K): 38.557
Atomization energy at 0 K (kcal/mol): -2034.6301615281
Atomization energy at 298.15 K (kcal/mol): -2046.0432952201
Atomization enthalpy at 298.15 K (kcal/mol): -2057.898195248
Atomization free energy at 298.15 K (kcal/mol): -1897.1121916871