Molecule SMILES: Cc1cc(=O)nc([nH]1)C
Rotational constants A, B, C (GHz): 1.94277, 1.82079, 0.95106
Dipole moment mu (Debye): 7.8442
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1212.4204
Zero-point vibrational energy (Hartree): 0.136321
Internal energy at 0 K (Hartree): -418.087067
Internal energy at 298.15 K (Hartree): -418.07835
Enthalpy at 298.15 K (Hartree): -418.077406
Free energy at 298.15 K (Hartree): -418.120683
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1739.42357255
Atomization energy at 298.15 K (kcal/mol): -1749.062738299
Atomization enthalpy at 298.15 K (kcal/mol): -1758.545654307
Atomization free energy at 298.15 K (kcal/mol): -1624.017764851