Molecule SMILES: Cn1ccnc1C(=O)N
Rotational constants A, B, C (GHz): 2.75694, 1.63204, 1.03171
Dipole moment mu (Debye): 1.5636
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1097.9746
Zero-point vibrational energy (Hartree): 0.1261
Internal energy at 0 K (Hartree): -434.148726
Internal energy at 298.15 K (Hartree): -434.140151
Enthalpy at 298.15 K (Hartree): -434.139207
Free energy at 298.15 K (Hartree): -434.182429
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1629.510978637
Atomization energy at 298.15 K (kcal/mol): -1638.350070411
Atomization enthalpy at 298.15 K (kcal/mol): -1647.239990414
Atomization free energy at 298.15 K (kcal/mol): -1520.537138188