Molecule SMILES: CC12CC(=O)N1C2C#N
Rotational constants A, B, C (GHz): 2.12117, 1.79728, 1.20075
Dipole moment mu (Debye): 5.3353
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1039.3143
Zero-point vibrational energy (Hartree): 0.111374
Internal energy at 0 K (Hartree): -416.802938
Internal energy at 298.15 K (Hartree): -416.794791
Enthalpy at 298.15 K (Hartree): -416.793846
Free energy at 298.15 K (Hartree): -416.835709
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1561.472687803
Atomization energy at 298.15 K (kcal/mol): -1569.692428194
Atomization enthalpy at 298.15 K (kcal/mol): -1577.988724683
Atomization free energy at 298.15 K (kcal/mol): -1458.9075967711