Molecule SMILES: CC(O)CCC1CCO1
Rotational constants A, B, C (GHz): 4.04354, 0.66378, 0.65543
Dipole moment mu (Debye): 1.126
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1844.2963
Zero-point vibrational energy (Hartree): 0.204413
Internal energy at 0 K (Hartree): -425.412681
Internal energy at 298.15 K (Hartree): -425.402323
Enthalpy at 298.15 K (Hartree): -425.401379
Free energy at 298.15 K (Hartree): -425.449232
Heat capacity at 298.15 K (cal/mol K): 37.398
Atomization energy at 0 K (kcal/mol): -2103.5965381731
Atomization energy at 298.15 K (kcal/mol): -2117.5379056261
Atomization enthalpy at 298.15 K (kcal/mol): -2130.578797664
Atomization free energy at 298.15 K (kcal/mol): -1950.279774239