Molecule SMILES: c1[nH]c(c(n1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.77909, 1.59149, 1.01369
Dipole moment mu (Debye): 3.6988
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1090.2596
Zero-point vibrational energy (Hartree): 0.115224
Internal energy at 0 K (Hartree): -450.21057
Internal energy at 298.15 K (Hartree): -450.202246
Enthalpy at 298.15 K (Hartree): -450.201301
Free energy at 298.15 K (Hartree): -450.243478
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1519.714473889
Atomization energy at 298.15 K (kcal/mol): -1527.821890169
Atomization enthalpy at 298.15 K (kcal/mol): -1536.118186658
Atomization free energy at 298.15 K (kcal/mol): -1416.619137752