Molecule SMILES: Cc1c(cc(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 3.11812, 1.3947, 0.97008
Dipole moment mu (Debye): 5.2197
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1159.3056
Zero-point vibrational energy (Hartree): 0.126095
Internal energy at 0 K (Hartree): -434.12106
Internal energy at 298.15 K (Hartree): -434.112996
Enthalpy at 298.15 K (Hartree): -434.112052
Free energy at 298.15 K (Hartree): -434.153288
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1612.150314643
Atomization energy at 298.15 K (kcal/mol): -1621.310063516
Atomization enthalpy at 298.15 K (kcal/mol): -1630.199983519
Atomization free energy at 298.15 K (kcal/mol): -1502.250898419