Molecule SMILES: C1NC1C1=NC=NC=C1
Rotational constants A, B, C (GHz): 4.59477, 1.14644, 0.98182
Dipole moment mu (Debye): 2.7687
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1175.5991
Zero-point vibrational energy (Hartree): 0.128011
Internal energy at 0 K (Hartree): -396.955022
Internal energy at 298.15 K (Hartree): -396.947962
Enthalpy at 298.15 K (Hartree): -396.947018
Free energy at 298.15 K (Hartree): -396.987062
Heat capacity at 298.15 K (cal/mol K): 26.656
Atomization energy at 0 K (kcal/mol): -1644.635828064
Atomization energy at 298.15 K (kcal/mol): -1654.4262234821
Atomization enthalpy at 298.15 K (kcal/mol): -1663.316143485
Atomization free energy at 298.15 K (kcal/mol): -1534.87446382