Molecule SMILES: CN1C(CC1C#N)C#N
Rotational constants A, B, C (GHz): 3.63553, 1.07282, 0.91991
Dipole moment mu (Debye): 1.5123
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1233.7733
Zero-point vibrational energy (Hartree): 0.12428
Internal energy at 0 K (Hartree): -396.926626
Internal energy at 298.15 K (Hartree): -396.917883
Enthalpy at 298.15 K (Hartree): -396.916939
Free energy at 298.15 K (Hartree): -396.960447
Heat capacity at 298.15 K (cal/mol K): 31.026
Atomization energy at 0 K (kcal/mol): -1626.8170825
Atomization energy at 298.15 K (kcal/mol): -1635.5513802711
Atomization enthalpy at 298.15 K (kcal/mol): -1644.441300274
Atomization free energy at 298.15 K (kcal/mol): -1518.173311785