Molecule SMILES: c1c(=O)c(=O)[nH]ncn1
Rotational constants A, B, C (GHz): 2.64612, 1.82876, 1.12604
Dipole moment mu (Debye): 2.7635
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.117
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 973.4787
Zero-point vibrational energy (Hartree): 0.078562
Internal energy at 0 K (Hartree): -468.805776
Internal energy at 298.15 K (Hartree): -468.798648
Enthalpy at 298.15 K (Hartree): -468.797704
Free energy at 298.15 K (Hartree): -468.83811
Heat capacity at 298.15 K (cal/mol K): 25.627
Atomization energy at 0 K (kcal/mol): -1278.316154152
Atomization energy at 298.15 K (kcal/mol): -1284.508412964
Atomization enthalpy at 298.15 K (kcal/mol): -1291.026348947
Atomization free energy at 298.15 K (kcal/mol): -1194.969153754