Molecule SMILES: Cc1ncc(=O)n(n1)C
Rotational constants A, B, C (GHz): 3.20739, 1.44835, 1.01028
Dipole moment mu (Debye): 2.2393
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1140.1075
Zero-point vibrational energy (Hartree): 0.124465
Internal energy at 0 K (Hartree): -434.106452
Internal energy at 298.15 K (Hartree): -434.098067
Enthalpy at 298.15 K (Hartree): -434.097123
Free energy at 298.15 K (Hartree): -434.139733
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1602.983663171
Atomization energy at 298.15 K (kcal/mol): -1611.941981655
Atomization enthalpy at 298.15 K (kcal/mol): -1620.831901658
Atomization free energy at 298.15 K (kcal/mol): -1493.745013924