Molecule SMILES: C1CC23COC(CC12)C3
Rotational constants A, B, C (GHz): 2.95198, 1.7837, 1.48742
Dipole moment mu (Debye): 1.6153
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 970.7082
Zero-point vibrational energy (Hartree): 0.18665
Internal energy at 0 K (Hartree): -387.081389
Internal energy at 298.15 K (Hartree): -387.07466
Enthalpy at 298.15 K (Hartree): -387.073716
Free energy at 298.15 K (Hartree): -387.111993
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -2032.7262992221
Atomization energy at 298.15 K (kcal/mol): -2047.1684188571
Atomization enthalpy at 298.15 K (kcal/mol): -2059.023318885
Atomization free energy at 298.15 K (kcal/mol): -1889.304724709