Molecule SMILES: CCC(CC)(CC)C=O
Rotational constants A, B, C (GHz): 1.6643, 1.46429, 0.99155
Dipole moment mu (Debye): 2.5243
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1381.7086
Zero-point vibrational energy (Hartree): 0.225843
Internal energy at 0 K (Hartree): -389.512278
Internal energy at 298.15 K (Hartree): -389.500656
Enthalpy at 298.15 K (Hartree): -389.499712
Free energy at 298.15 K (Hartree): -389.549211
Heat capacity at 298.15 K (cal/mol K): 41.971
Atomization energy at 0 K (kcal/mol): -2302.427784895
Atomization energy at 298.15 K (kcal/mol): -2317.3537139691
Atomization enthalpy at 298.15 K (kcal/mol): -2331.580598017
Atomization free energy at 298.15 K (kcal/mol): -2136.2357912991