Molecule SMILES: CC(C)CCC(=O)C
Rotational constants A, B, C (GHz): 4.36088, 0.87271, 0.76693
Dipole moment mu (Debye): 2.5631
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1551.9028
Zero-point vibrational energy (Hartree): 0.196729
Internal energy at 0 K (Hartree): -350.242898
Internal energy at 298.15 K (Hartree): -350.232322
Enthalpy at 298.15 K (Hartree): -350.231378
Free energy at 298.15 K (Hartree): -350.279945
Heat capacity at 298.15 K (cal/mol K): 36.926
Atomization energy at 0 K (kcal/mol): -2037.5800813371
Atomization energy at 298.15 K (kcal/mol): -2050.4960990841
Atomization enthalpy at 298.15 K (kcal/mol): -2062.944622626
Atomization free energy at 298.15 K (kcal/mol): -1893.9577039441