Molecule SMILES: c1cc(=O)ncnc1N
Rotational constants A, B, C (GHz): 3.29295, 1.42501, 1.09509
Dipole moment mu (Debye): 6.4198
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1052.9599
Zero-point vibrational energy (Hartree): 0.102821
Internal energy at 0 K (Hartree): -432.912868
Internal energy at 298.15 K (Hartree): -432.905349
Enthalpy at 298.15 K (Hartree): -432.904405
Free energy at 298.15 K (Hartree): -432.944916
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1481.850580829
Atomization energy at 298.15 K (kcal/mol): -1489.575216619
Atomization enthalpy at 298.15 K (kcal/mol): -1497.279144612
Atomization free energy at 298.15 K (kcal/mol): -1385.209174757