Molecule SMILES: CCc1cncc(=O)[nH]1
Rotational constants A, B, C (GHz): 2.90965, 1.26337, 0.93703
Dipole moment mu (Debye): 4.6848
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1244.1396
Zero-point vibrational energy (Hartree): 0.137803
Internal energy at 0 K (Hartree): -418.07592
Internal energy at 298.15 K (Hartree): -418.067823
Enthalpy at 298.15 K (Hartree): -418.066879
Free energy at 298.15 K (Hartree): -418.109069
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1732.4287297271
Atomization energy at 298.15 K (kcal/mol): -1742.456951056
Atomization enthalpy at 298.15 K (kcal/mol): -1751.939867064
Atomization free energy at 298.15 K (kcal/mol): -1616.729875325