Molecule SMILES: CC12C3CC(C13)C2O
Rotational constants A, B, C (GHz): 2.82795, 2.5536, 1.76447
Dipole moment mu (Debye): 1.306
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 816.0761
Zero-point vibrational energy (Hartree): 0.154254
Internal energy at 0 K (Hartree): -347.757943
Internal energy at 298.15 K (Hartree): -347.750719
Enthalpy at 298.15 K (Hartree): -347.749774
Free energy at 298.15 K (Hartree): -347.788803
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1733.9516940701
Atomization energy at 298.15 K (kcal/mol): -1745.4169110091
Atomization enthalpy at 298.15 K (kcal/mol): -1755.492823022
Atomization free energy at 298.15 K (kcal/mol): -1613.188842038