Molecule SMILES: c1c[nH]c(=O)cc1N
Rotational constants A, B, C (GHz): 3.90392, 1.86763, 1.26434
Dipole moment mu (Debye): 5.0438
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 894.4181
Zero-point vibrational energy (Hartree): 0.110259
Internal energy at 0 K (Hartree): -378.799272
Internal energy at 298.15 K (Hartree): -378.792591
Enthalpy at 298.15 K (Hartree): -378.791647
Free energy at 298.15 K (Hartree): -378.829798
Heat capacity at 298.15 K (cal/mol K): 26.417
Atomization energy at 0 K (kcal/mol): -1463.020290757
Atomization energy at 298.15 K (kcal/mol): -1471.270779089
Atomization enthalpy at 298.15 K (kcal/mol): -1478.975334591
Atomization free energy at 298.15 K (kcal/mol): -1368.173560425