Molecule SMILES: CCC(=O)C(C)C(C)C
Rotational constants A, B, C (GHz): 2.67512, 0.93691, 0.81992
Dipole moment mu (Debye): 2.3038
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1592.8132
Zero-point vibrational energy (Hartree): 0.225392
Internal energy at 0 K (Hartree): -389.530322
Internal energy at 298.15 K (Hartree): -389.518538
Enthalpy at 298.15 K (Hartree): -389.517593
Free energy at 298.15 K (Hartree): -389.567945
Heat capacity at 298.15 K (cal/mol K): 42.289
Atomization energy at 0 K (kcal/mol): -2313.7505572911
Atomization energy at 298.15 K (kcal/mol): -2328.574829907
Atomization enthalpy at 298.15 K (kcal/mol): -2342.801086446
Atomization free energy at 298.15 K (kcal/mol): -2147.991544905