Molecule SMILES: CNC1=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.70635, 1.34445, 0.90334
Dipole moment mu (Debye): 3.4866
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1232.8084
Zero-point vibrational energy (Hartree): 0.12548
Internal energy at 0 K (Hartree): -434.134213
Internal energy at 298.15 K (Hartree): -434.125444
Enthalpy at 298.15 K (Hartree): -434.124499
Free energy at 298.15 K (Hartree): -434.168268
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1620.40394052
Atomization energy at 298.15 K (kcal/mol): -1629.1212955481
Atomization enthalpy at 298.15 K (kcal/mol): -1638.010588042
Atomization free energy at 298.15 K (kcal/mol): -1511.650983239