Molecule SMILES: c1c(=O)c(noc1N)N
Rotational constants A, B, C (GHz): 3.31842, 1.41723, 0.99412
Dipole moment mu (Debye): 3.14
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1100.3181
Zero-point vibrational energy (Hartree): 0.101442
Internal energy at 0 K (Hartree): -470.018894
Internal energy at 298.15 K (Hartree): -470.01086
Enthalpy at 298.15 K (Hartree): -470.009916
Free energy at 298.15 K (Hartree): -470.051071
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1411.7069973
Atomization energy at 298.15 K (kcal/mol): -1419.107838446
Atomization enthalpy at 298.15 K (kcal/mol): -1426.811766439
Atomization free energy at 298.15 K (kcal/mol): -1314.890516217