Molecule SMILES: NC1C(OC1C#N)C#N
Rotational constants A, B, C (GHz): 3.74011, 1.07341, 0.90436
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1210.3839
Zero-point vibrational energy (Hartree): 0.101129
Internal energy at 0 K (Hartree): -432.853405
Internal energy at 298.15 K (Hartree): -432.844959
Enthalpy at 298.15 K (Hartree): -432.844015
Free energy at 298.15 K (Hartree): -432.887176
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1444.5370131621
Atomization energy at 298.15 K (kcal/mol): -1451.679948109
Atomization enthalpy at 298.15 K (kcal/mol): -1459.383876102
Atomization free energy at 298.15 K (kcal/mol): -1348.976805097