Molecule SMILES: CC12CC1C(NC2)C#N
Rotational constants A, B, C (GHz): 2.82323, 1.28701, 1.21698
Dipole moment mu (Debye): 3.2159
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1128.4288
Zero-point vibrational energy (Hartree): 0.161048
Internal energy at 0 K (Hartree): -382.08001
Internal energy at 298.15 K (Hartree): -382.07173
Enthalpy at 298.15 K (Hartree): -382.070786
Free energy at 298.15 K (Hartree): -382.112704
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1871.3284743861
Atomization energy at 298.15 K (kcal/mol): -1883.0195945651
Atomization enthalpy at 298.15 K (kcal/mol): -1893.688502583
Atomization free energy at 298.15 K (kcal/mol): -1742.2291652891