Molecule SMILES: CNc1cnc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.04484, 1.06266, 0.8835
Dipole moment mu (Debye): 6.0327
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 1248.5469
Zero-point vibrational energy (Hartree): 0.114366
Internal energy at 0 K (Hartree): -450.15169
Internal energy at 298.15 K (Hartree): -450.143654
Enthalpy at 298.15 K (Hartree): -450.14271
Free energy at 298.15 K (Hartree): -450.184598
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1482.766743969
Atomization energy at 298.15 K (kcal/mol): -1491.054882841
Atomization enthalpy at 298.15 K (kcal/mol): -1499.351806839
Atomization free energy at 298.15 K (kcal/mol): -1379.671407832