Molecule SMILES: CC#CCCC(=O)C
Rotational constants A, B, C (GHz): 7.06988, 0.69087, 0.63923
Dipole moment mu (Debye): 2.7098
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1742.7302
Zero-point vibrational energy (Hartree): 0.149852
Internal energy at 0 K (Hartree): -347.810824
Internal energy at 298.15 K (Hartree): -347.800487
Enthalpy at 298.15 K (Hartree): -347.799543
Free energy at 298.15 K (Hartree): -347.849029
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1767.1349974991
Atomization energy at 298.15 K (kcal/mol): -1776.646778921
Atomization enthalpy at 298.15 K (kcal/mol): -1786.723318443
Atomization free energy at 298.15 K (kcal/mol): -1650.981199072