Molecule SMILES: c1c[nH]cc(c1=O)N
Rotational constants A, B, C (GHz): 3.47783, 2.25677, 1.37047
Dipole moment mu (Debye): 5.7604
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 837.3109
Zero-point vibrational energy (Hartree): 0.110468
Internal energy at 0 K (Hartree): -378.782073
Internal energy at 298.15 K (Hartree): -378.775416
Enthalpy at 298.15 K (Hartree): -378.774471
Free energy at 298.15 K (Hartree): -378.812486
Heat capacity at 298.15 K (cal/mol K): 26.371
Atomization energy at 0 K (kcal/mol): -1452.227763466
Atomization energy at 298.15 K (kcal/mol): -1460.493312014
Atomization enthalpy at 298.15 K (kcal/mol): -1468.197240007
Atomization free energy at 298.15 K (kcal/mol): -1357.310124617