Molecule SMILES: CCC12CCN1C2C#N
Rotational constants A, B, C (GHz): 2.49999, 1.3375, 1.09729
Dipole moment mu (Debye): 3.6648
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1190.5328
Zero-point vibrational energy (Hartree): 0.15947
Internal energy at 0 K (Hartree): -382.046829
Internal energy at 298.15 K (Hartree): -382.038054
Enthalpy at 298.15 K (Hartree): -382.03711
Free energy at 298.15 K (Hartree): -382.080485
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1850.507098257
Atomization energy at 298.15 K (kcal/mol): -1861.8876014811
Atomization enthalpy at 298.15 K (kcal/mol): -1872.556509499
Atomization free energy at 298.15 K (kcal/mol): -1722.0114528181