Molecule SMILES: Cc1ncncc(=O)n1
Rotational constants A, B, C (GHz): 2.62023, 1.74014, 1.19901
Dipole moment mu (Debye): 2.8982
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1005.6973
Zero-point vibrational energy (Hartree): 0.101135
Internal energy at 0 K (Hartree): -432.897589
Internal energy at 298.15 K (Hartree): -432.889927
Enthalpy at 298.15 K (Hartree): -432.888982
Free energy at 298.15 K (Hartree): -432.929917
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1472.262870818
Atomization energy at 298.15 K (kcal/mol): -1479.897772821
Atomization enthalpy at 298.15 K (kcal/mol): -1487.601073305
Atomization free energy at 298.15 K (kcal/mol): -1375.797167266