Molecule SMILES: c1cc(=O)[nH]c(c1N)N
Rotational constants A, B, C (GHz): 3.10823, 1.38707, 0.96479
Dipole moment mu (Debye): 5.1764
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1155.0988
Zero-point vibrational energy (Hartree): 0.127212
Internal energy at 0 K (Hartree): -434.136711
Internal energy at 298.15 K (Hartree): -434.12869
Enthalpy at 298.15 K (Hartree): -434.127746
Free energy at 298.15 K (Hartree): -434.168879
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1621.971458002
Atomization energy at 298.15 K (kcal/mol): -1631.1581897621
Atomization enthalpy at 298.15 K (kcal/mol): -1640.048109765
Atomization free energy at 298.15 K (kcal/mol): -1512.034391238