Molecule SMILES: CCc1ccnc(=O)o1
Rotational constants A, B, C (GHz): 2.95839, 1.32296, 0.96882
Dipole moment mu (Debye): 5.9222
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1198.0387
Zero-point vibrational energy (Hartree): 0.124408
Internal energy at 0 K (Hartree): -437.951822
Internal energy at 298.15 K (Hartree): -437.943658
Enthalpy at 298.15 K (Hartree): -437.942714
Free energy at 298.15 K (Hartree): -437.985498
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1666.8270563401
Atomization energy at 298.15 K (kcal/mol): -1675.9246818221
Atomization enthalpy at 298.15 K (kcal/mol): -1684.8146018251
Atomization free energy at 298.15 K (kcal/mol): -1558.1964633141