Molecule SMILES: CC12CCN1C2C#N
Rotational constants A, B, C (GHz): 3.53721, 1.81586, 1.54638
Dipole moment mu (Debye): 3.5888
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 871.4364
Zero-point vibrational energy (Hartree): 0.130896
Internal energy at 0 K (Hartree): -342.758647
Internal energy at 298.15 K (Hartree): -342.751215
Enthalpy at 298.15 K (Hartree): -342.75027
Free energy at 298.15 K (Hartree): -342.790096
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1573.860970481
Atomization energy at 298.15 K (kcal/mol): -1583.417932551
Atomization enthalpy at 298.15 K (kcal/mol): -1592.307852554
Atomization free energy at 298.15 K (kcal/mol): -1466.4784928561