Molecule SMILES: CC12CC(=O)C1C2C#N
Rotational constants A, B, C (GHz): 1.94608, 1.7819, 1.1485
Dipole moment mu (Debye): 5.5201
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1088.6314
Zero-point vibrational energy (Hartree): 0.123377
Internal energy at 0 K (Hartree): -400.758375
Internal energy at 298.15 K (Hartree): -400.750163
Enthalpy at 298.15 K (Hartree): -400.749218
Free energy at 298.15 K (Hartree): -400.791233
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1682.1131755801
Atomization energy at 298.15 K (kcal/mol): -1691.181308139
Atomization enthalpy at 298.15 K (kcal/mol): -1700.070600633
Atomization free energy at 298.15 K (kcal/mol): -1573.225303864