Molecule SMILES: OC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.30646, 2.06456, 1.86501
Dipole moment mu (Debye): 2.649
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 756.3757
Zero-point vibrational energy (Hartree): 0.130685
Internal energy at 0 K (Hartree): -383.607344
Internal energy at 298.15 K (Hartree): -383.601193
Enthalpy at 298.15 K (Hartree): -383.600249
Free energy at 298.15 K (Hartree): -383.637151
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1503.1162333301
Atomization energy at 298.15 K (kcal/mol): -1513.4770344291
Atomization enthalpy at 298.15 K (kcal/mol): -1522.367581941
Atomization free energy at 298.15 K (kcal/mol): -1394.8075524211