Molecule SMILES: Cc1cnc(=O)n(n1)C
Rotational constants A, B, C (GHz): 3.19473, 1.45723, 1.01335
Dipole moment mu (Debye): 4.4163
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1138.5702
Zero-point vibrational energy (Hartree): 0.124471
Internal energy at 0 K (Hartree): -434.106849
Internal energy at 298.15 K (Hartree): -434.098476
Enthalpy at 298.15 K (Hartree): -434.097531
Free energy at 298.15 K (Hartree): -434.14017
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1603.232784244
Atomization energy at 298.15 K (kcal/mol): -1612.198632836
Atomization enthalpy at 298.15 K (kcal/mol): -1621.08792533
Atomization free energy at 298.15 K (kcal/mol): -1494.019235357