Molecule SMILES: CC12CC(N1)(C#N)C2=O
Rotational constants A, B, C (GHz): 3.22755, 1.30185, 1.08509
Dipole moment mu (Debye): 5.6185
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1107.6122
Zero-point vibrational energy (Hartree): 0.111726
Internal energy at 0 K (Hartree): -416.765787
Internal energy at 298.15 K (Hartree): -416.757649
Enthalpy at 298.15 K (Hartree): -416.756705
Free energy at 298.15 K (Hartree): -416.798464
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1538.160100944
Atomization energy at 298.15 K (kcal/mol): -1546.3854889161
Atomization enthalpy at 298.15 K (kcal/mol): -1554.6824129141
Atomization free energy at 298.15 K (kcal/mol): -1435.5360240661