Molecule SMILES: CC12CC(C1)CC2C=O
Rotational constants A, B, C (GHz): 2.59993, 1.46951, 1.15159
Dipole moment mu (Debye): 2.9446
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1137.9877
Zero-point vibrational energy (Hartree): 0.183187
Internal energy at 0 K (Hartree): -387.099199
Internal energy at 298.15 K (Hartree): -387.09084
Enthalpy at 298.15 K (Hartree): -387.089896
Free energy at 298.15 K (Hartree): -387.132318
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -2043.9022345121
Atomization energy at 298.15 K (kcal/mol): -2057.3215144771
Atomization enthalpy at 298.15 K (kcal/mol): -2069.176414505
Atomization free energy at 298.15 K (kcal/mol): -1902.0588451341