Molecule SMILES: Cn1cnc(=O)nc1
Rotational constants A, B, C (GHz): 5.84197, 1.64557, 1.29698
Dipole moment mu (Debye): 8.5351
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 879.717
Zero-point vibrational energy (Hartree): 0.097206
Internal energy at 0 K (Hartree): -394.828725
Internal energy at 298.15 K (Hartree): -394.821737
Enthalpy at 298.15 K (Hartree): -394.820793
Free energy at 298.15 K (Hartree): -394.861227
Heat capacity at 298.15 K (cal/mol K): 24.079
Atomization energy at 0 K (kcal/mol): -1332.89814199
Atomization energy at 298.15 K (kcal/mol): -1340.066804806
Atomization enthalpy at 298.15 K (kcal/mol): -1347.178364303
Atomization free energy at 298.15 K (kcal/mol): -1245.668743409