Molecule SMILES: CCCC(C)C(=O)CC
Rotational constants A, B, C (GHz): 3.26757, 0.68665, 0.64835
Dipole moment mu (Debye): 2.415
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1927.7972
Zero-point vibrational energy (Hartree): 0.225743
Internal energy at 0 K (Hartree): -389.529915
Internal energy at 298.15 K (Hartree): -389.518003
Enthalpy at 298.15 K (Hartree): -389.517059
Free energy at 298.15 K (Hartree): -389.569422
Heat capacity at 298.15 K (cal/mol K): 41.684
Atomization energy at 0 K (kcal/mol): -2313.4951611281
Atomization energy at 298.15 K (kcal/mol): -2328.2391125921
Atomization enthalpy at 298.15 K (kcal/mol): -2342.46599664
Atomization free energy at 298.15 K (kcal/mol): -2148.918375698