Molecule SMILES: CC12CC3OCC1(O)C23
Rotational constants A, B, C (GHz): 2.56559, 1.90607, 1.33815
Dipole moment mu (Debye): 1.2086
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 992.9169
Zero-point vibrational energy (Hartree): 0.15941
Internal energy at 0 K (Hartree): -422.995772
Internal energy at 298.15 K (Hartree): -422.987892
Enthalpy at 298.15 K (Hartree): -422.986948
Free energy at 298.15 K (Hartree): -423.027484
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1842.6676283201
Atomization energy at 298.15 K (kcal/mol): -1854.609752099
Atomization enthalpy at 298.15 K (kcal/mol): -1865.278660117
Atomization free energy at 298.15 K (kcal/mol): -1713.056271879