Molecule SMILES: CC12C3CC(C1=O)C23O
Rotational constants A, B, C (GHz): 2.10271, 1.87253, 1.48916
Dipole moment mu (Debye): 4.2148
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 979.4912
Zero-point vibrational energy (Hartree): 0.134978
Internal energy at 0 K (Hartree): -421.793156
Internal energy at 298.15 K (Hartree): -421.785016
Enthalpy at 298.15 K (Hartree): -421.784072
Free energy at 298.15 K (Hartree): -421.825567
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1715.8668846901
Atomization energy at 298.15 K (kcal/mol): -1725.8687506411
Atomization enthalpy at 298.15 K (kcal/mol): -1735.351666649
Atomization free energy at 298.15 K (kcal/mol): -1600.0651188121