Molecule SMILES: c1cnc(c(=O)nc1)N
Rotational constants A, B, C (GHz): 2.66261, 1.81454, 1.16716
Dipole moment mu (Debye): 3.1834
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 995.3184
Zero-point vibrational energy (Hartree): 0.10314
Internal energy at 0 K (Hartree): -432.915148
Internal energy at 298.15 K (Hartree): -432.907774
Enthalpy at 298.15 K (Hartree): -432.90683
Free energy at 298.15 K (Hartree): -432.947362
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1483.281301349
Atomization energy at 298.15 K (kcal/mol): -1491.096925944
Atomization enthalpy at 298.15 K (kcal/mol): -1498.800853937
Atomization free energy at 298.15 K (kcal/mol): -1386.744061771