Molecule SMILES: COC1=CN=COC1=N
Rotational constants A, B, C (GHz): 2.76376, 1.57392, 1.00928
Dipole moment mu (Debye): 1.5429
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1112.6592
Zero-point vibrational energy (Hartree): 0.113624
Internal energy at 0 K (Hartree): -453.961527
Internal energy at 298.15 K (Hartree): -453.953811
Enthalpy at 298.15 K (Hartree): -453.952866
Free energy at 298.15 K (Hartree): -453.99398
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1524.312859841
Atomization energy at 298.15 K (kcal/mol): -1532.802429102
Atomization enthalpy at 298.15 K (kcal/mol): -1541.098725591
Atomization free energy at 298.15 K (kcal/mol): -1421.292197275