Molecule SMILES: CC12NC1C(N)=CC2=O
Rotational constants A, B, C (GHz): 2.72721, 1.55097, 1.12573
Dipole moment mu (Debye): 5.691
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1088.8407
Zero-point vibrational energy (Hartree): 0.136707
Internal energy at 0 K (Hartree): -418.02198
Internal energy at 298.15 K (Hartree): -418.013687
Enthalpy at 298.15 K (Hartree): -418.012743
Free energy at 298.15 K (Hartree): -418.05438
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1698.580894267
Atomization energy at 298.15 K (kcal/mol): -1708.486123832
Atomization enthalpy at 298.15 K (kcal/mol): -1717.96903984
Atomization free energy at 298.15 K (kcal/mol): -1582.412035624