Molecule SMILES: CCC1OC1C1CCO1
Rotational constants A, B, C (GHz): 3.22451, 1.06044, 0.9376
Dipole moment mu (Debye): 1.6047
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1359.4961
Zero-point vibrational energy (Hartree): 0.181763
Internal energy at 0 K (Hartree): -424.188634
Internal energy at 298.15 K (Hartree): -424.179262
Enthalpy at 298.15 K (Hartree): -424.178318
Free energy at 298.15 K (Hartree): -424.223955
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -1963.3476491641
Atomization energy at 298.15 K (kcal/mol): -1976.130635003
Atomization enthalpy at 298.15 K (kcal/mol): -1987.985535031
Atomization free energy at 298.15 K (kcal/mol): -1822.630010932