Molecule SMILES: CCC(=O)CCC(C)C
Rotational constants A, B, C (GHz): 4.23891, 0.59769, 0.54352
Dipole moment mu (Debye): 2.4374
Isotropic polarizability alpha (Bohr^3): 90.41
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2153.0923
Zero-point vibrational energy (Hartree): 0.225279
Internal energy at 0 K (Hartree): -389.532024
Internal energy at 298.15 K (Hartree): -389.520125
Enthalpy at 298.15 K (Hartree): -389.519181
Free energy at 298.15 K (Hartree): -389.571451
Heat capacity at 298.15 K (cal/mol K): 41.753
Atomization energy at 0 K (kcal/mol): -2314.818577609
Atomization energy at 298.15 K (kcal/mol): -2329.57068669
Atomization enthalpy at 298.15 K (kcal/mol): -2343.797570738
Atomization free energy at 298.15 K (kcal/mol): -2150.191591459