Molecule SMILES: CC12CC(O)(C1)C2O
Rotational constants A, B, C (GHz): 3.08967, 1.98908, 1.52458
Dipole moment mu (Debye): 1.3698
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 890.4348
Zero-point vibrational energy (Hartree): 0.15256
Internal energy at 0 K (Hartree): -384.896263
Internal energy at 298.15 K (Hartree): -384.88814
Enthalpy at 298.15 K (Hartree): -384.887196
Free energy at 298.15 K (Hartree): -384.927979
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1684.072886187
Atomization energy at 298.15 K (kcal/mol): -1694.9733450261
Atomization enthalpy at 298.15 K (kcal/mol): -1705.049884548
Atomization free energy at 298.15 K (kcal/mol): -1563.591158187