Molecule SMILES: C(=O)c1c(c(on1)N)N
Rotational constants A, B, C (GHz): 3.2202, 1.367, 0.96315
Dipole moment mu (Debye): 3.3472
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1409
Electronic spatial extent r2 (Bohr^2): 1125.5345
Zero-point vibrational energy (Hartree): 0.101436
Internal energy at 0 K (Hartree): -470.002743
Internal energy at 298.15 K (Hartree): -469.994435
Enthalpy at 298.15 K (Hartree): -469.993491
Free energy at 298.15 K (Hartree): -470.03557
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1401.572099441
Atomization energy at 298.15 K (kcal/mol): -1408.801003121
Atomization enthalpy at 298.15 K (kcal/mol): -1416.504931114
Atomization free energy at 298.15 K (kcal/mol): -1305.163499208