Molecule SMILES: CC12CC1C(=O)C2CO
Rotational constants A, B, C (GHz): 2.41974, 1.38683, 1.06091
Dipole moment mu (Debye): 4.0376
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1190.8811
Zero-point vibrational energy (Hartree): 0.15826
Internal energy at 0 K (Hartree): -423.017292
Internal energy at 298.15 K (Hartree): -423.00835
Enthalpy at 298.15 K (Hartree): -423.007406
Free energy at 298.15 K (Hartree): -423.050898
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1856.1716220001
Atomization energy at 298.15 K (kcal/mol): -1867.4473312211
Atomization enthalpy at 298.15 K (kcal/mol): -1878.116239239
Atomization free energy at 298.15 K (kcal/mol): -1727.7487676051