Molecule SMILES: c1cnc(nc1C=O)N
Rotational constants A, B, C (GHz): 3.14405, 1.35442, 0.94684
Dipole moment mu (Debye): 2.7765
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1146.1108
Zero-point vibrational energy (Hartree): 0.102549
Internal energy at 0 K (Hartree): -432.939234
Internal energy at 298.15 K (Hartree): -432.9316
Enthalpy at 298.15 K (Hartree): -432.930656
Free energy at 298.15 K (Hartree): -432.971597
Heat capacity at 298.15 K (cal/mol K): 28.112
Atomization energy at 0 K (kcal/mol): -1498.395483123
Atomization energy at 298.15 K (kcal/mol): -1506.047955378
Atomization enthalpy at 298.15 K (kcal/mol): -1513.751883371
Atomization free energy at 298.15 K (kcal/mol): -1401.951742386