Molecule SMILES: c1c(nncn1)OC=O
Rotational constants A, B, C (GHz): 5.56553, 1.02452, 0.87167
Dipole moment mu (Debye): 2.3991
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1199.4677
Zero-point vibrational energy (Hartree): 0.077966
Internal energy at 0 K (Hartree): -468.826824
Internal energy at 298.15 K (Hartree): -468.819733
Enthalpy at 298.15 K (Hartree): -468.818788
Free energy at 298.15 K (Hartree): -468.859226
Heat capacity at 298.15 K (cal/mol K): 24.745
Atomization energy at 0 K (kcal/mol): -1291.523963584
Atomization energy at 298.15 K (kcal/mol): -1297.7394402291
Atomization enthalpy at 298.15 K (kcal/mol): -1304.256748703
Atomization free energy at 298.15 K (kcal/mol): -1208.219633798