Molecule SMILES: c1c(=O)c(n[nH]c1N)N
Rotational constants A, B, C (GHz): 3.29727, 1.39624, 0.98265
Dipole moment mu (Debye): 5.0263
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1124.8445
Zero-point vibrational energy (Hartree): 0.115103
Internal energy at 0 K (Hartree): -450.167608
Internal energy at 298.15 K (Hartree): -450.159515
Enthalpy at 298.15 K (Hartree): -450.15857
Free energy at 298.15 K (Hartree): -450.199721
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1492.755432231
Atomization energy at 298.15 K (kcal/mol): -1501.00780309
Atomization enthalpy at 298.15 K (kcal/mol): -1509.304099579
Atomization free energy at 298.15 K (kcal/mol): -1389.161226439