Molecule SMILES: CNC(C#N)C(=N)OC
Rotational constants A, B, C (GHz): 2.64739, 1.06971, 0.86944
Dipole moment mu (Debye): 3.8807
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1390.4252
Zero-point vibrational energy (Hartree): 0.146491
Internal energy at 0 K (Hartree): -435.263623
Internal energy at 298.15 K (Hartree): -435.253472
Enthalpy at 298.15 K (Hartree): -435.252528
Free energy at 298.15 K (Hartree): -435.299452
Heat capacity at 298.15 K (cal/mol K): 35.092
Atomization energy at 0 K (kcal/mol): -1701.267260296
Atomization energy at 298.15 K (kcal/mol): -1710.894503374
Atomization enthalpy at 298.15 K (kcal/mol): -1720.970415387
Atomization free energy at 298.15 K (kcal/mol): -1580.256542209