Molecule SMILES: CNc1cncc(=O)o1
Rotational constants A, B, C (GHz): 2.88395, 1.43331, 0.96386
Dipole moment mu (Debye): 5.5828
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1157.8958
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -453.991531
Internal energy at 298.15 K (Hartree): -453.983213
Enthalpy at 298.15 K (Hartree): -453.982269
Free energy at 298.15 K (Hartree): -454.02508
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1543.140639877
Atomization energy at 298.15 K (kcal/mol): -1551.25244872
Atomization enthalpy at 298.15 K (kcal/mol): -1559.549372718
Atomization free energy at 298.15 K (kcal/mol): -1440.807727175