Molecule SMILES: c1c(c[nH]c1N)C(=O)N
Rotational constants A, B, C (GHz): 4.33742, 1.01281, 0.82829
Dipole moment mu (Debye): 4.8467
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1321.1213
Zero-point vibrational energy (Hartree): 0.126375
Internal energy at 0 K (Hartree): -434.135335
Internal energy at 298.15 K (Hartree): -434.126685
Enthalpy at 298.15 K (Hartree): -434.125741
Free energy at 298.15 K (Hartree): -434.168855
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1621.108005618
Atomization energy at 298.15 K (kcal/mol): -1629.900034217
Atomization enthalpy at 298.15 K (kcal/mol): -1638.78995422
Atomization free energy at 298.15 K (kcal/mol): -1512.019331022