Molecule SMILES: CCCC(O)C(C)CC
Rotational constants A, B, C (GHz): 3.41177, 0.68463, 0.60162
Dipole moment mu (Debye): 1.2794
Isotropic polarizability alpha (Bohr^3): 93.32
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 2006.7463
Zero-point vibrational energy (Hartree): 0.249494
Internal energy at 0 K (Hartree): -390.707546
Internal energy at 298.15 K (Hartree): -390.695383
Enthalpy at 298.15 K (Hartree): -390.694439
Free energy at 298.15 K (Hartree): -390.745437
Heat capacity at 298.15 K (cal/mol K): 44.083
Atomization energy at 0 K (kcal/mol): -2424.617592393
Atomization energy at 298.15 K (kcal/mol): -2440.9811445861
Atomization enthalpy at 298.15 K (kcal/mol): -2456.394020644
Atomization free energy at 298.15 K (kcal/mol): -2245.655790647