Molecule SMILES: CC12CC(C=O)C1(C)O2
Rotational constants A, B, C (GHz): 2.84692, 1.20695, 1.02858
Dipole moment mu (Debye): 2.9403
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1225.272
Zero-point vibrational energy (Hartree): 0.155877
Internal energy at 0 K (Hartree): -423.013551
Internal energy at 298.15 K (Hartree): -423.004175
Enthalpy at 298.15 K (Hartree): -423.00323
Free energy at 298.15 K (Hartree): -423.047809
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1853.8241108311
Atomization energy at 298.15 K (kcal/mol): -1864.827481146
Atomization enthalpy at 298.15 K (kcal/mol): -1875.495761655
Atomization free energy at 298.15 K (kcal/mol): -1725.810392304