Molecule SMILES: NC1(CC1OC=N)C#N
Rotational constants A, B, C (GHz): 3.83572, 1.05543, 0.97949
Dipole moment mu (Debye): 5.8129
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1206.5548
Zero-point vibrational energy (Hartree): 0.12426
Internal energy at 0 K (Hartree): -434.043169
Internal energy at 298.15 K (Hartree): -434.034337
Enthalpy at 298.15 K (Hartree): -434.033393
Free energy at 298.15 K (Hartree): -434.076751
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1563.273011124
Atomization energy at 298.15 K (kcal/mol): -1571.950833085
Atomization enthalpy at 298.15 K (kcal/mol): -1580.840753088
Atomization free energy at 298.15 K (kcal/mol): -1454.223242086