Molecule SMILES: c1cnc([nH]c1=O)N
Rotational constants A, B, C (GHz): 3.92762, 1.98751, 1.32097
Dipole moment mu (Debye): 4.1555
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 850.3717
Zero-point vibrational energy (Hartree): 0.098847
Internal energy at 0 K (Hartree): -394.86277
Internal energy at 298.15 K (Hartree): -394.856282
Enthalpy at 298.15 K (Hartree): -394.855338
Free energy at 298.15 K (Hartree): -394.893227
Heat capacity at 298.15 K (cal/mol K): 25.039
Atomization energy at 0 K (kcal/mol): -1354.261685895
Atomization energy at 298.15 K (kcal/mol): -1361.7441032111
Atomization enthalpy at 298.15 K (kcal/mol): -1368.855662708
Atomization free energy at 298.15 K (kcal/mol): -1265.749031409