Molecule SMILES: Cc1cc(=O)ncn1C
Rotational constants A, B, C (GHz): 3.12833, 1.39226, 0.97524
Dipole moment mu (Debye): 8.2194
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1176.4268
Zero-point vibrational energy (Hartree): 0.137156
Internal energy at 0 K (Hartree): -418.06964
Internal energy at 298.15 K (Hartree): -418.061316
Enthalpy at 298.15 K (Hartree): -418.060372
Free energy at 298.15 K (Hartree): -418.102695
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1728.487973207
Atomization energy at 298.15 K (kcal/mol): -1738.373749993
Atomization enthalpy at 298.15 K (kcal/mol): -1747.856666001
Atomization free energy at 298.15 K (kcal/mol): -1612.730132959