Molecule SMILES: Cn1cnc(=O)nc1N
Rotational constants A, B, C (GHz): 3.25754, 1.47269, 1.02232
Dipole moment mu (Debye): 9.4219
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1095.9306
Zero-point vibrational energy (Hartree): 0.114718
Internal energy at 0 K (Hartree): -450.187849
Internal energy at 298.15 K (Hartree): -450.179864
Enthalpy at 298.15 K (Hartree): -450.178919
Free energy at 298.15 K (Hartree): -450.220673
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1505.4568419
Atomization energy at 298.15 K (kcal/mol): -1513.776983731
Atomization enthalpy at 298.15 K (kcal/mol): -1522.07328022
Atomization free energy at 298.15 K (kcal/mol): -1402.308795007