Molecule SMILES: CC1=C(C#N)C2CN2C1
Rotational constants A, B, C (GHz): 2.53779, 1.55291, 1.04467
Dipole moment mu (Debye): 3.7076
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1132.7061
Zero-point vibrational energy (Hartree): 0.136866
Internal energy at 0 K (Hartree): -380.877509
Internal energy at 298.15 K (Hartree): -380.869482
Enthalpy at 298.15 K (Hartree): -380.868538
Free energy at 298.15 K (Hartree): -380.910083
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1744.599894291
Atomization energy at 298.15 K (kcal/mol): -1754.6726687591
Atomization enthalpy at 298.15 K (kcal/mol): -1764.155584767
Atomization free energy at 298.15 K (kcal/mol): -1628.796245886