Molecule SMILES: CCCC(=O)C(C)CC
Rotational constants A, B, C (GHz): 3.53316, 0.65615, 0.64689
Dipole moment mu (Debye): 2.3163
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1962.3019
Zero-point vibrational energy (Hartree): 0.225704
Internal energy at 0 K (Hartree): -389.529884
Internal energy at 298.15 K (Hartree): -389.517998
Enthalpy at 298.15 K (Hartree): -389.517054
Free energy at 298.15 K (Hartree): -389.568887
Heat capacity at 298.15 K (cal/mol K): 41.673
Atomization energy at 0 K (kcal/mol): -2313.475708349
Atomization energy at 298.15 K (kcal/mol): -2328.235975047
Atomization enthalpy at 298.15 K (kcal/mol): -2342.462859095
Atomization free energy at 298.15 K (kcal/mol): -2148.5826583831