Molecule SMILES: c1c(=O)cc(oc1N)N
Rotational constants A, B, C (GHz): 2.04673, 1.80793, 0.96175
Dipole moment mu (Debye): 6.1621
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1144.8219
Zero-point vibrational energy (Hartree): 0.114031
Internal energy at 0 K (Hartree): -454.001471
Internal energy at 298.15 K (Hartree): -453.993441
Enthalpy at 298.15 K (Hartree): -453.992497
Free energy at 298.15 K (Hartree): -454.0337
Heat capacity at 298.15 K (cal/mol K): 31.134
Atomization energy at 0 K (kcal/mol): -1549.378079337
Atomization energy at 298.15 K (kcal/mol): -1557.670610772
Atomization enthalpy at 298.15 K (kcal/mol): -1565.96753477
Atomization free energy at 298.15 K (kcal/mol): -1446.216854755