Molecule SMILES: CC1OCC2(CCC2)O1
Rotational constants A, B, C (GHz): 3.84744, 1.13057, 1.05856
Dipole moment mu (Debye): 1.0598
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1243.3874
Zero-point vibrational energy (Hartree): 0.182595
Internal energy at 0 K (Hartree): -424.228693
Internal energy at 298.15 K (Hartree): -424.219981
Enthalpy at 298.15 K (Hartree): -424.219037
Free energy at 298.15 K (Hartree): -424.26283
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1988.4850321951
Atomization energy at 298.15 K (kcal/mol): -2001.6821739741
Atomization enthalpy at 298.15 K (kcal/mol): -2013.537074002
Atomization free energy at 298.15 K (kcal/mol): -1847.0244233071