Molecule SMILES: c1([nH]nc(n1)N)C(=O)N
Rotational constants A, B, C (GHz): 4.38509, 1.11633, 0.89055
Dipole moment mu (Debye): 2.5662
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1209.2861
Zero-point vibrational energy (Hartree): 0.103875
Internal energy at 0 K (Hartree): -466.25548
Internal energy at 298.15 K (Hartree): -466.247393
Enthalpy at 298.15 K (Hartree): -466.246449
Free energy at 298.15 K (Hartree): -466.288193
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1399.291731735
Atomization energy at 298.15 K (kcal/mol): -1406.658687395
Atomization enthalpy at 298.15 K (kcal/mol): -1414.362615388
Atomization free energy at 298.15 K (kcal/mol): -1302.45140531