Molecule SMILES: c1(c(n[nH]n1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.84252, 1.58185, 1.01749
Dipole moment mu (Debye): 2.481
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1071.1156
Zero-point vibrational energy (Hartree): 0.10358
Internal energy at 0 K (Hartree): -466.233109
Internal energy at 298.15 K (Hartree): -466.224935
Enthalpy at 298.15 K (Hartree): -466.223991
Free energy at 298.15 K (Hartree): -466.265867
Heat capacity at 298.15 K (cal/mol K): 30.138
Atomization energy at 0 K (kcal/mol): -1385.253727896
Atomization energy at 298.15 K (kcal/mol): -1392.566090273
Atomization enthalpy at 298.15 K (kcal/mol): -1400.270018266
Atomization free energy at 298.15 K (kcal/mol): -1288.4416393761