Molecule SMILES: CCC1(N)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.88958, 1.15953, 0.96979
Dipole moment mu (Debye): 2.9373
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1284.6206
Zero-point vibrational energy (Hartree): 0.170006
Internal energy at 0 K (Hartree): -399.322446
Internal energy at 298.15 K (Hartree): -399.312016
Enthalpy at 298.15 K (Hartree): -399.311072
Free energy at 298.15 K (Hartree): -399.357838
Heat capacity at 298.15 K (cal/mol K): 38.148
Atomization energy at 0 K (kcal/mol): -1874.5124550521
Atomization energy at 298.15 K (kcal/mol): -1885.7423561161
Atomization enthalpy at 298.15 K (kcal/mol): -1897.004260139
Atomization free energy at 298.15 K (kcal/mol): -1740.1125774321