Molecule SMILES: CC12CC3(CO1)OCC23
Rotational constants A, B, C (GHz): 3.18782, 1.54693, 1.41947
Dipole moment mu (Debye): 1.3886
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 996.7801
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -422.908693
Internal energy at 298.15 K (Hartree): -422.901341
Enthalpy at 298.15 K (Hartree): -422.900397
Free energy at 298.15 K (Hartree): -422.939871
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1788.0247721091
Atomization energy at 298.15 K (kcal/mol): -1800.2982206401
Atomization enthalpy at 298.15 K (kcal/mol): -1810.9671286581
Atomization free energy at 298.15 K (kcal/mol): -1658.078325862