Molecule SMILES: NC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 2.92863, 1.80565, 1.70721
Dipole moment mu (Debye): 3.9262
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 828.1418
Zero-point vibrational energy (Hartree): 0.095886
Internal energy at 0 K (Hartree): -394.771609
Internal energy at 298.15 K (Hartree): -394.764052
Enthalpy at 298.15 K (Hartree): -394.763108
Free energy at 298.15 K (Hartree): -394.803559
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1297.057337946
Atomization energy at 298.15 K (kcal/mol): -1303.868948141
Atomization enthalpy at 298.15 K (kcal/mol): -1310.980507638
Atomization free energy at 298.15 K (kcal/mol): -1209.481554397