Molecule SMILES: CC1(N)CN2CC12C#N
Rotational constants A, B, C (GHz): 2.28712, 1.63383, 1.27632
Dipole moment mu (Debye): 5.1342
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1060.1555
Zero-point vibrational energy (Hartree): 0.147619
Internal energy at 0 K (Hartree): -398.090563
Internal energy at 298.15 K (Hartree): -398.081881
Enthalpy at 298.15 K (Hartree): -398.080937
Free energy at 298.15 K (Hartree): -398.12338
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1729.346405519
Atomization energy at 298.15 K (kcal/mol): -1739.896086827
Atomization enthalpy at 298.15 K (kcal/mol): -1749.97199884
Atomization free energy at 298.15 K (kcal/mol): -1606.701653996