Molecule SMILES: c1cnc(nc1O)N
Rotational constants A, B, C (GHz): 3.91717, 2.02177, 1.33419
Dipole moment mu (Debye): 1.4989
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 845.1216
Zero-point vibrational energy (Hartree): 0.098887
Internal energy at 0 K (Hartree): -394.864229
Internal energy at 298.15 K (Hartree): -394.857817
Enthalpy at 298.15 K (Hartree): -394.856873
Free energy at 298.15 K (Hartree): -394.894525
Heat capacity at 298.15 K (cal/mol K): 25.017
Atomization energy at 0 K (kcal/mol): -1355.177221526
Atomization energy at 298.15 K (kcal/mol): -1362.707329526
Atomization enthalpy at 298.15 K (kcal/mol): -1369.818889023
Atomization free energy at 298.15 K (kcal/mol): -1266.563538091