Molecule SMILES: Cc1ncccc(=O)n1
Rotational constants A, B, C (GHz): 2.52694, 1.71477, 1.14058
Dipole moment mu (Debye): 4.2362
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1052.8809
Zero-point vibrational energy (Hartree): 0.112961
Internal energy at 0 K (Hartree): -416.846673
Internal energy at 298.15 K (Hartree): -416.838919
Enthalpy at 298.15 K (Hartree): -416.837975
Free energy at 298.15 K (Hartree): -416.879059
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1588.9167939181
Atomization energy at 298.15 K (kcal/mol): -1597.383145346
Atomization enthalpy at 298.15 K (kcal/mol): -1605.680069344
Atomization free energy at 298.15 K (kcal/mol): -1486.110111921