Molecule SMILES: OC1=CC=C(N1)OC=N
Rotational constants A, B, C (GHz): 5.87448, 0.84502, 0.75769
Dipole moment mu (Debye): 3.3095
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1421.0275
Zero-point vibrational energy (Hartree): 0.112522
Internal energy at 0 K (Hartree): -453.964569
Internal energy at 298.15 K (Hartree): -453.956054
Enthalpy at 298.15 K (Hartree): -453.955109
Free energy at 298.15 K (Hartree): -453.998336
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1526.221742219
Atomization energy at 298.15 K (kcal/mol): -1534.209931789
Atomization enthalpy at 298.15 K (kcal/mol): -1542.506228278
Atomization free energy at 298.15 K (kcal/mol): -1424.0256264791