Molecule SMILES: CC12CC(O1)(C#N)C2=O
Rotational constants A, B, C (GHz): 3.18216, 1.33102, 1.09904
Dipole moment mu (Debye): 5.2039
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1085.7091
Zero-point vibrational energy (Hartree): 0.098556
Internal energy at 0 K (Hartree): -436.643926
Internal energy at 298.15 K (Hartree): -436.635762
Enthalpy at 298.15 K (Hartree): -436.634817
Free energy at 298.15 K (Hartree): -436.67669
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1473.9621651901
Atomization energy at 298.15 K (kcal/mol): -1481.282685184
Atomization enthalpy at 298.15 K (kcal/mol): -1488.985985668
Atomization free energy at 298.15 K (kcal/mol): -1378.130245728