Molecule SMILES: Cc1cncnc(=O)n1
Rotational constants A, B, C (GHz): 2.61983, 1.75615, 1.22375
Dipole moment mu (Debye): 5.1563
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.1026
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 996.7227
Zero-point vibrational energy (Hartree): 0.101309
Internal energy at 0 K (Hartree): -432.895848
Internal energy at 298.15 K (Hartree): -432.888286
Enthalpy at 298.15 K (Hartree): -432.887342
Free energy at 298.15 K (Hartree): -432.928001
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1471.170377649
Atomization energy at 298.15 K (kcal/mol): -1478.868030552
Atomization enthalpy at 298.15 K (kcal/mol): -1486.571958545
Atomization free energy at 298.15 K (kcal/mol): -1374.594860022