Molecule SMILES: COC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.17751, 1.22802, 1.16295
Dipole moment mu (Debye): 2.2909
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1131.4841
Zero-point vibrational energy (Hartree): 0.157804
Internal energy at 0 K (Hartree): -422.876774
Internal energy at 298.15 K (Hartree): -422.868878
Enthalpy at 298.15 K (Hartree): -422.867934
Free energy at 298.15 K (Hartree): -422.909104
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1767.9953123381
Atomization energy at 298.15 K (kcal/mol): -1779.9273959731
Atomization enthalpy at 298.15 K (kcal/mol): -1790.596303991
Atomization free energy at 298.15 K (kcal/mol): -1638.771756459