Molecule SMILES: CC1=C(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.64753, 1.51176, 1.1293
Dipole moment mu (Debye): 5.2021
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1098.9311
Zero-point vibrational energy (Hartree): 0.137741
Internal energy at 0 K (Hartree): -380.845304
Internal energy at 298.15 K (Hartree): -380.837594
Enthalpy at 298.15 K (Hartree): -380.83665
Free energy at 298.15 K (Hartree): -380.877594
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1724.390966946
Atomization energy at 298.15 K (kcal/mol): -1734.6626617671
Atomization enthalpy at 298.15 K (kcal/mol): -1744.145577775
Atomization free energy at 298.15 K (kcal/mol): -1608.409105985