Molecule SMILES: Cc1cc(n(c1)C=O)N
Rotational constants A, B, C (GHz): 2.5026, 1.38663, 0.90013
Dipole moment mu (Debye): 3.8339
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1259.4577
Zero-point vibrational energy (Hartree): 0.136465
Internal energy at 0 K (Hartree): -418.066338
Internal energy at 298.15 K (Hartree): -418.057533
Enthalpy at 298.15 K (Hartree): -418.056589
Free energy at 298.15 K (Hartree): -418.099712
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1726.415938489
Atomization energy at 298.15 K (kcal/mol): -1735.999883446
Atomization enthalpy at 298.15 K (kcal/mol): -1745.482799454
Atomization free energy at 298.15 K (kcal/mol): -1610.858273612