Molecule SMILES: CC12CCN1C2(C)C#N
Rotational constants A, B, C (GHz): 2.59023, 1.53759, 1.20092
Dipole moment mu (Debye): 5.0425
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1098.3157
Zero-point vibrational energy (Hartree): 0.158354
Internal energy at 0 K (Hartree): -382.047099
Internal energy at 298.15 K (Hartree): -382.038109
Enthalpy at 298.15 K (Hartree): -382.037165
Free energy at 298.15 K (Hartree): -382.080228
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1850.676525687
Atomization energy at 298.15 K (kcal/mol): -1861.9221144761
Atomization enthalpy at 298.15 K (kcal/mol): -1872.591022494
Atomization free energy at 298.15 K (kcal/mol): -1721.850183005