Molecule SMILES: CC12CC3(O)CC1C23
Rotational constants A, B, C (GHz): 4.20566, 1.82823, 1.59845
Dipole moment mu (Debye): 1.0947
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 865.5559
Zero-point vibrational energy (Hartree): 0.153335
Internal energy at 0 K (Hartree): -347.758399
Internal energy at 298.15 K (Hartree): -347.751008
Enthalpy at 298.15 K (Hartree): -347.750064
Free energy at 298.15 K (Hartree): -347.789366
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1734.237838174
Atomization energy at 298.15 K (kcal/mol): -1745.5982611101
Atomization enthalpy at 298.15 K (kcal/mol): -1755.674800632
Atomization free energy at 298.15 K (kcal/mol): -1613.542129605