Molecule SMILES: c1(=O)c(n[nH]nc1N)N
Rotational constants A, B, C (GHz): 2.52649, 1.8835, 1.08075
Dipole moment mu (Debye): 2.4451
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1021.9807
Zero-point vibrational energy (Hartree): 0.10374
Internal energy at 0 K (Hartree): -466.202156
Internal energy at 298.15 K (Hartree): -466.194419
Enthalpy at 298.15 K (Hartree): -466.193475
Free energy at 298.15 K (Hartree): -466.2339
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1365.830441819
Atomization energy at 298.15 K (kcal/mol): -1373.417025629
Atomization enthalpy at 298.15 K (kcal/mol): -1381.120953622
Atomization free energy at 298.15 K (kcal/mol): -1268.382059173