Molecule SMILES: CCC(C)CCC(C)=O
Rotational constants A, B, C (GHz): 3.9448, 0.60074, 0.54967
Dipole moment mu (Debye): 2.5068
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 2119.3586
Zero-point vibrational energy (Hartree): 0.225281
Internal energy at 0 K (Hartree): -389.529679
Internal energy at 298.15 K (Hartree): -389.517745
Enthalpy at 298.15 K (Hartree): -389.516801
Free energy at 298.15 K (Hartree): -389.568761
Heat capacity at 298.15 K (cal/mol K): 41.78
Atomization energy at 0 K (kcal/mol): -2313.3470690041
Atomization energy at 298.15 K (kcal/mol): -2328.0772152701
Atomization enthalpy at 298.15 K (kcal/mol): -2342.304099318
Atomization free energy at 298.15 K (kcal/mol): -2148.5035922491