Molecule SMILES: CC12CC3C(CO1)C23
Rotational constants A, B, C (GHz): 3.37705, 2.48148, 1.94305
Dipole moment mu (Debye): 1.4572
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 770.9736
Zero-point vibrational energy (Hartree): 0.155333
Internal energy at 0 K (Hartree): -347.783956
Internal energy at 298.15 K (Hartree): -347.777415
Enthalpy at 298.15 K (Hartree): -347.776471
Free energy at 298.15 K (Hartree): -347.814083
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1750.275085687
Atomization energy at 298.15 K (kcal/mol): -1762.1688912731
Atomization enthalpy at 298.15 K (kcal/mol): -1772.245430795
Atomization free energy at 298.15 K (kcal/mol): -1629.052269558