Molecule SMILES: c1cc(=O)ncnc1
Rotational constants A, B, C (GHz): 3.69287, 2.3013, 1.58165
Dipole moment mu (Debye): 4.2649
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 756.6912
Zero-point vibrational energy (Hartree): 0.085639
Internal energy at 0 K (Hartree): -377.546654
Internal energy at 298.15 K (Hartree): -377.540558
Enthalpy at 298.15 K (Hartree): -377.539614
Free energy at 298.15 K (Hartree): -377.576931
Heat capacity at 298.15 K (cal/mol K): 22.542
Atomization energy at 0 K (kcal/mol): -1304.842842109
Atomization energy at 298.15 K (kcal/mol): -1311.683317718
Atomization enthalpy at 298.15 K (kcal/mol): -1318.20188121
Atomization free energy at 298.15 K (kcal/mol): -1223.210823808