Molecule SMILES: CC12NCC1(N)C2C#N
Rotational constants A, B, C (GHz): 2.52303, 1.43611, 1.21948
Dipole moment mu (Debye): 4.5083
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1095.3831
Zero-point vibrational energy (Hartree): 0.147814
Internal energy at 0 K (Hartree): -398.099952
Internal energy at 298.15 K (Hartree): -398.091011
Enthalpy at 298.15 K (Hartree): -398.090067
Free energy at 298.15 K (Hartree): -398.133129
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1735.23808752
Atomization energy at 298.15 K (kcal/mol): -1745.625243997
Atomization enthalpy at 298.15 K (kcal/mol): -1755.70115601
Atomization free energy at 298.15 K (kcal/mol): -1612.819239237