Molecule SMILES: CC12CC(=O)C1(N2)C#N
Rotational constants A, B, C (GHz): 2.0117, 1.83619, 1.14949
Dipole moment mu (Debye): 5.5801
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1063.1985
Zero-point vibrational energy (Hartree): 0.111783
Internal energy at 0 K (Hartree): -416.800413
Internal energy at 298.15 K (Hartree): -416.792217
Enthalpy at 298.15 K (Hartree): -416.791273
Free energy at 298.15 K (Hartree): -416.833292
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1559.8882275781
Atomization energy at 298.15 K (kcal/mol): -1568.077220028
Atomization enthalpy at 298.15 K (kcal/mol): -1576.374144026
Atomization free energy at 298.15 K (kcal/mol): -1457.390907518