Molecule SMILES: CCC(O)C(CC)CC
Rotational constants A, B, C (GHz): 2.13637, 0.98778, 0.75348
Dipole moment mu (Debye): 1.3943
Isotropic polarizability alpha (Bohr^3): 92.32
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1679.9298
Zero-point vibrational energy (Hartree): 0.249727
Internal energy at 0 K (Hartree): -390.704124
Internal energy at 298.15 K (Hartree): -390.692052
Enthalpy at 298.15 K (Hartree): -390.691108
Free energy at 298.15 K (Hartree): -390.741684
Heat capacity at 298.15 K (cal/mol K): 44.055
Atomization energy at 0 K (kcal/mol): -2422.470256595
Atomization energy at 298.15 K (kcal/mol): -2438.890912107
Atomization enthalpy at 298.15 K (kcal/mol): -2454.303788165
Atomization free energy at 298.15 K (kcal/mol): -2243.30074937