Molecule SMILES: CC1N2CC3C2C13C#N
Rotational constants A, B, C (GHz): 2.85108, 1.57847, 1.22515
Dipole moment mu (Debye): 3.2492
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1033.6135
Zero-point vibrational energy (Hartree): 0.137065
Internal energy at 0 K (Hartree): -380.811638
Internal energy at 298.15 K (Hartree): -380.804095
Enthalpy at 298.15 K (Hartree): -380.80315
Free energy at 298.15 K (Hartree): -380.84355
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1703.2652489521
Atomization energy at 298.15 K (kcal/mol): -1713.6417377761
Atomization enthalpy at 298.15 K (kcal/mol): -1723.124026275
Atomization free energy at 298.15 K (kcal/mol): -1587.046189589