Molecule SMILES: CCC1CCCOCO1
Rotational constants A, B, C (GHz): 2.86557, 1.14421, 0.89828
Dipole moment mu (Debye): 1.8068
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1382.957
Zero-point vibrational energy (Hartree): 0.207046
Internal energy at 0 K (Hartree): -425.434627
Internal energy at 298.15 K (Hartree): -425.425296
Enthalpy at 298.15 K (Hartree): -425.424352
Free energy at 298.15 K (Hartree): -425.469134
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -2117.367850687
Atomization energy at 298.15 K (kcal/mol): -2131.9536698831
Atomization enthalpy at 298.15 K (kcal/mol): -2144.994561921
Atomization free energy at 298.15 K (kcal/mol): -1962.7684583571