Molecule SMILES: Cc1ccc(=O)ncn1
Rotational constants A, B, C (GHz): 3.20077, 1.40935, 1.10626
Dipole moment mu (Debye): 4.898
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1083.9494
Zero-point vibrational energy (Hartree): 0.113083
Internal energy at 0 K (Hartree): -416.846038
Internal energy at 298.15 K (Hartree): -416.838301
Enthalpy at 298.15 K (Hartree): -416.837357
Free energy at 298.15 K (Hartree): -416.878454
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1588.518325703
Atomization energy at 298.15 K (kcal/mol): -1596.995344784
Atomization enthalpy at 298.15 K (kcal/mol): -1605.292268782
Atomization free energy at 298.15 K (kcal/mol): -1485.730468976