Molecule SMILES: NC1=NCC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.15726, 1.17998, 1.05882
Dipole moment mu (Debye): 4.4845
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1099.96
Zero-point vibrational energy (Hartree): 0.102086
Internal energy at 0 K (Hartree): -432.867757
Internal energy at 298.15 K (Hartree): -432.860268
Enthalpy at 298.15 K (Hartree): -432.859324
Free energy at 298.15 K (Hartree): -432.899622
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1453.54302233
Atomization energy at 298.15 K (kcal/mol): -1461.28648339
Atomization enthalpy at 298.15 K (kcal/mol): -1468.990411383
Atomization free energy at 298.15 K (kcal/mol): -1356.786782111