Molecule SMILES: CCC(=O)CC(C)C
Rotational constants A, B, C (GHz): 4.59444, 0.94252, 0.87496
Dipole moment mu (Debye): 2.3377
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1443.5308
Zero-point vibrational energy (Hartree): 0.197058
Internal energy at 0 K (Hartree): -350.244453
Internal energy at 298.15 K (Hartree): -350.234024
Enthalpy at 298.15 K (Hartree): -350.23308
Free energy at 298.15 K (Hartree): -350.280625
Heat capacity at 298.15 K (cal/mol K): 36.819
Atomization energy at 0 K (kcal/mol): -2038.5558578321
Atomization energy at 298.15 K (kcal/mol): -2051.564119402
Atomization enthalpy at 298.15 K (kcal/mol): -2064.012642944
Atomization free energy at 298.15 K (kcal/mol): -1894.384410064