Molecule SMILES: CC1(O)CCC11COC1
Rotational constants A, B, C (GHz): 2.47832, 1.39656, 1.30516
Dipole moment mu (Debye): 3.1742
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1117.5867
Zero-point vibrational energy (Hartree): 0.181295
Internal energy at 0 K (Hartree): -424.194344
Internal energy at 298.15 K (Hartree): -424.185212
Enthalpy at 298.15 K (Hartree): -424.184268
Free energy at 298.15 K (Hartree): -424.228014
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1966.9307255541
Atomization energy at 298.15 K (kcal/mol): -1979.864313553
Atomization enthalpy at 298.15 K (kcal/mol): -1991.719213581
Atomization free energy at 298.15 K (kcal/mol): -1825.177069963