Molecule SMILES: CCC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 3.61671, 1.30841, 1.19153
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1131.314
Zero-point vibrational energy (Hartree): 0.183291
Internal energy at 0 K (Hartree): -387.048833
Internal energy at 298.15 K (Hartree): -387.040969
Enthalpy at 298.15 K (Hartree): -387.040025
Free energy at 298.15 K (Hartree): -387.081085
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -2012.2971162181
Atomization energy at 298.15 K (kcal/mol): -2026.0270131381
Atomization enthalpy at 298.15 K (kcal/mol): -2037.881913166
Atomization free energy at 298.15 K (kcal/mol): -1869.909676537