Molecule SMILES: CCC(C)(O)C(C)C
Rotational constants A, B, C (GHz): 2.86929, 1.41949, 1.23554
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1162.9722
Zero-point vibrational energy (Hartree): 0.22038
Internal energy at 0 K (Hartree): -351.420741
Internal energy at 298.15 K (Hartree): -351.410008
Enthalpy at 298.15 K (Hartree): -351.409064
Free energy at 298.15 K (Hartree): -351.455426
Heat capacity at 298.15 K (cal/mol K): 40.298
Atomization energy at 0 K (kcal/mol): -2148.8355445101
Atomization energy at 298.15 K (kcal/mol): -2163.4301488321
Atomization enthalpy at 298.15 K (kcal/mol): -2177.064664384
Atomization free energy at 298.15 K (kcal/mol): -1990.360029087