Molecule SMILES: c1c(c(=O)c(no1)N)N
Rotational constants A, B, C (GHz): 2.44812, 1.86597, 1.06094
Dipole moment mu (Debye): 2.0031
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1039.1999
Zero-point vibrational energy (Hartree): 0.101966
Internal energy at 0 K (Hartree): -470.005411
Internal energy at 298.15 K (Hartree): -469.997566
Enthalpy at 298.15 K (Hartree): -469.996621
Free energy at 298.15 K (Hartree): -470.037359
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1403.246293453
Atomization energy at 298.15 K (kcal/mol): -1410.7657338
Atomization enthalpy at 298.15 K (kcal/mol): -1418.469034284
Atomization free energy at 298.15 K (kcal/mol): -1306.286112809