Molecule SMILES: CC12CC3CN1C23C#N
Rotational constants A, B, C (GHz): 2.48486, 1.68192, 1.3066
Dipole moment mu (Debye): 4.6688
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1022.7892
Zero-point vibrational energy (Hartree): 0.136823
Internal energy at 0 K (Hartree): -380.82726
Internal energy at 298.15 K (Hartree): -380.819584
Enthalpy at 298.15 K (Hartree): -380.81864
Free energy at 298.15 K (Hartree): -380.859302
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1713.0681945501
Atomization energy at 298.15 K (kcal/mol): -1723.3612246771
Atomization enthalpy at 298.15 K (kcal/mol): -1732.844140685
Atomization free energy at 298.15 K (kcal/mol): -1596.9307113571