Molecule SMILES: CCOC1CCC11CC1
Rotational constants A, B, C (GHz): 2.88163, 1.02347, 0.84024
Dipole moment mu (Debye): 0.9592
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1489.5289
Zero-point vibrational energy (Hartree): 0.204691
Internal energy at 0 K (Hartree): -388.263603
Internal energy at 298.15 K (Hartree): -388.253872
Enthalpy at 298.15 K (Hartree): -388.252928
Free energy at 298.15 K (Hartree): -388.298814
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2146.724604234
Atomization energy at 298.15 K (kcal/mol): -2161.060047339
Atomization enthalpy at 298.15 K (kcal/mol): -2174.100939377
Atomization free energy at 298.15 K (kcal/mol): -1992.823001912