Molecule SMILES: c1cc(=O)oc(c1N)N
Rotational constants A, B, C (GHz): 3.12267, 1.42698, 0.98484
Dipole moment mu (Debye): 5.5015
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1124.0158
Zero-point vibrational energy (Hartree): 0.113724
Internal energy at 0 K (Hartree): -454.007553
Internal energy at 298.15 K (Hartree): -453.999489
Enthalpy at 298.15 K (Hartree): -453.998545
Free energy at 298.15 K (Hartree): -454.039876
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1553.194589075
Atomization energy at 298.15 K (kcal/mol): -1561.465785204
Atomization enthalpy at 298.15 K (kcal/mol): -1569.762709202
Atomization free energy at 298.15 K (kcal/mol): -1450.092350339