Molecule SMILES: CC1(N)C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.27418, 1.63887, 1.2949
Dipole moment mu (Debye): 4.6762
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1049.0994
Zero-point vibrational energy (Hartree): 0.147813
Internal energy at 0 K (Hartree): -398.088317
Internal energy at 298.15 K (Hartree): -398.079708
Enthalpy at 298.15 K (Hartree): -398.078764
Free energy at 298.15 K (Hartree): -398.121102
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1727.937020305
Atomization energy at 298.15 K (kcal/mol): -1738.53250977
Atomization enthalpy at 298.15 K (kcal/mol): -1748.608421783
Atomization free energy at 298.15 K (kcal/mol): -1605.272188494