Molecule SMILES: c1c(nncn1)CC=O
Rotational constants A, B, C (GHz): 4.48001, 0.98835, 0.88387
Dipole moment mu (Debye): 1.9074
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1251.661
Zero-point vibrational energy (Hartree): 0.101121
Internal energy at 0 K (Hartree): -432.880263
Internal energy at 298.15 K (Hartree): -432.872643
Enthalpy at 298.15 K (Hartree): -432.871698
Free energy at 298.15 K (Hartree): -432.913895
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1461.3906498841
Atomization energy at 298.15 K (kcal/mol): -1469.0519072651
Atomization enthalpy at 298.15 K (kcal/mol): -1476.755207749
Atomization free energy at 298.15 K (kcal/mol): -1365.7432180681