Molecule SMILES: Cc1cnc(c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.21506, 1.40501, 0.98403
Dipole moment mu (Debye): 2.0823
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1156.1049
Zero-point vibrational energy (Hartree): 0.126257
Internal energy at 0 K (Hartree): -434.150281
Internal energy at 298.15 K (Hartree): -434.142091
Enthalpy at 298.15 K (Hartree): -434.141147
Free energy at 298.15 K (Hartree): -434.182699
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1630.486755132
Atomization energy at 298.15 K (kcal/mol): -1639.567437871
Atomization enthalpy at 298.15 K (kcal/mol): -1648.457357874
Atomization free energy at 298.15 K (kcal/mol): -1520.706565618