Molecule SMILES: CC12CC3(C#N)C(N1)C23
Rotational constants A, B, C (GHz): 4.3365, 1.20075, 1.0963
Dipole moment mu (Debye): 4.1961
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1119.0933
Zero-point vibrational energy (Hartree): 0.136919
Internal energy at 0 K (Hartree): -380.829982
Internal energy at 298.15 K (Hartree): -380.822373
Enthalpy at 298.15 K (Hartree): -380.821429
Free energy at 298.15 K (Hartree): -380.861814
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1714.776274048
Atomization energy at 298.15 K (kcal/mol): -1725.1113472781
Atomization enthalpy at 298.15 K (kcal/mol): -1734.594263286
Atomization free energy at 298.15 K (kcal/mol): -1598.507013965