Molecule SMILES: CC12CC(=O)C3C(O1)C23
Rotational constants A, B, C (GHz): 3.13541, 1.64223, 1.33208
Dipole moment mu (Debye): 3.5877
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 976.5455
Zero-point vibrational energy (Hartree): 0.135711
Internal energy at 0 K (Hartree): -421.82106
Internal energy at 298.15 K (Hartree): -421.813819
Enthalpy at 298.15 K (Hartree): -421.812875
Free energy at 298.15 K (Hartree): -421.85243
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1733.3768958261
Atomization energy at 298.15 K (kcal/mol): -1743.9428923681
Atomization enthalpy at 298.15 K (kcal/mol): -1753.4258083761
Atomization free energy at 298.15 K (kcal/mol): -1616.9218930791