Molecule SMILES: CC12CC(CO)C1(C)O2
Rotational constants A, B, C (GHz): 2.6458, 1.18545, 0.98833
Dipole moment mu (Debye): 2.9078
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1295.7381
Zero-point vibrational energy (Hartree): 0.17976
Internal energy at 0 K (Hartree): -424.19914
Internal energy at 298.15 K (Hartree): -424.189238
Enthalpy at 298.15 K (Hartree): -424.188294
Free energy at 298.15 K (Hartree): -424.233573
Heat capacity at 298.15 K (cal/mol K): 36.886
Atomization energy at 0 K (kcal/mol): -1969.9402587181
Atomization energy at 298.15 K (kcal/mol): -1982.3906647871
Atomization enthalpy at 298.15 K (kcal/mol): -1994.245564815
Atomization free energy at 298.15 K (kcal/mol): -1828.665392494