Molecule SMILES: CN(C1CC1)C(=N)C#N
Rotational constants A, B, C (GHz): 3.33199, 1.12419, 0.90582
Dipole moment mu (Debye): 3.2133
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1282.6324
Zero-point vibrational energy (Hartree): 0.147312
Internal energy at 0 K (Hartree): -398.119756
Internal energy at 298.15 K (Hartree): -398.110406
Enthalpy at 298.15 K (Hartree): -398.109461
Free energy at 298.15 K (Hartree): -398.154348
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1747.665275756
Atomization energy at 298.15 K (kcal/mol): -1757.7957810521
Atomization enthalpy at 298.15 K (kcal/mol): -1767.871065556
Atomization free energy at 298.15 K (kcal/mol): -1626.1343527081