Molecule SMILES: CNC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 2.0128, 1.56204, 1.3208
Dipole moment mu (Debye): 3.4446
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1065.2057
Zero-point vibrational energy (Hartree): 0.124187
Internal energy at 0 K (Hartree): -434.053746
Internal energy at 298.15 K (Hartree): -434.0449
Enthalpy at 298.15 K (Hartree): -434.043956
Free energy at 298.15 K (Hartree): -434.087476
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1569.910173817
Atomization energy at 298.15 K (kcal/mol): -1578.579210652
Atomization enthalpy at 298.15 K (kcal/mol): -1587.469130655
Atomization free energy at 298.15 K (kcal/mol): -1460.953276111