Molecule SMILES: CC12CC(=O)C1CO2
Rotational constants A, B, C (GHz): 3.5618, 1.92521, 1.5411
Dipole moment mu (Debye): 2.2543
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 852.2667
Zero-point vibrational energy (Hartree): 0.129125
Internal energy at 0 K (Hartree): -383.729194
Internal energy at 298.15 K (Hartree): -383.721861
Enthalpy at 298.15 K (Hartree): -383.720916
Free energy at 298.15 K (Hartree): -383.760771
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1579.5782049801
Atomization energy at 298.15 K (kcal/mol): -1589.197290441
Atomization enthalpy at 298.15 K (kcal/mol): -1598.087210444
Atomization free energy at 298.15 K (kcal/mol): -1472.380215001