Molecule SMILES: NC1=NC=COC1=N
Rotational constants A, B, C (GHz): 3.40159, 2.49652, 1.43995
Dipole moment mu (Debye): 0.2631
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 796.0027
Zero-point vibrational energy (Hartree): 0.097427
Internal energy at 0 K (Hartree): -394.815217
Internal energy at 298.15 K (Hartree): -394.808373
Enthalpy at 298.15 K (Hartree): -394.807429
Free energy at 298.15 K (Hartree): -394.846247
Heat capacity at 298.15 K (cal/mol K): 25.695
Atomization energy at 0 K (kcal/mol): -1324.421750418
Atomization energy at 298.15 K (kcal/mol): -1331.68077453
Atomization enthalpy at 298.15 K (kcal/mol): -1338.792334027
Atomization free energy at 298.15 K (kcal/mol): -1236.268658589