Molecule SMILES: c1c(c([nH]n1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.82972, 1.5259, 0.99322
Dipole moment mu (Debye): 0.6718
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1106.0562
Zero-point vibrational energy (Hartree): 0.115445
Internal energy at 0 K (Hartree): -450.189172
Internal energy at 298.15 K (Hartree): -450.181042
Enthalpy at 298.15 K (Hartree): -450.180097
Free energy at 298.15 K (Hartree): -450.221705
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1506.287036307
Atomization energy at 298.15 K (kcal/mol): -1514.516189333
Atomization enthalpy at 298.15 K (kcal/mol): -1522.812485822
Atomization free energy at 298.15 K (kcal/mol): -1402.956384295