Molecule SMILES: c1c(c(=O)[nH]nc1N)N
Rotational constants A, B, C (GHz): 3.2527, 1.40002, 0.98033
Dipole moment mu (Debye): 3.5788
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1125.9253
Zero-point vibrational energy (Hartree): 0.115688
Internal energy at 0 K (Hartree): -450.180258
Internal energy at 298.15 K (Hartree): -450.172394
Enthalpy at 298.15 K (Hartree): -450.17145
Free energy at 298.15 K (Hartree): -450.21217
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1500.693421081
Atomization energy at 298.15 K (kcal/mol): -1509.089491501
Atomization enthalpy at 298.15 K (kcal/mol): -1517.386415499
Atomization free energy at 298.15 K (kcal/mol): -1396.97308598