Molecule SMILES: CCCC(CC)(CC)O
Rotational constants A, B, C (GHz): 1.84708, 1.05319, 0.79473
Dipole moment mu (Debye): 1.2811
Isotropic polarizability alpha (Bohr^3): 92.6
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1658.0278
Zero-point vibrational energy (Hartree): 0.249202
Internal energy at 0 K (Hartree): -390.707927
Internal energy at 298.15 K (Hartree): -390.695751
Enthalpy at 298.15 K (Hartree): -390.694807
Free energy at 298.15 K (Hartree): -390.745376
Heat capacity at 298.15 K (cal/mol K): 44.662
Atomization energy at 0 K (kcal/mol): -2424.856673322
Atomization energy at 298.15 K (kcal/mol): -2441.212067898
Atomization enthalpy at 298.15 K (kcal/mol): -2456.624943956
Atomization free energy at 298.15 K (kcal/mol): -2245.6175125981