Molecule SMILES: c1[nH]c(=O)c(=O)ncn1
Rotational constants A, B, C (GHz): 2.6024, 1.86471, 1.25599
Dipole moment mu (Debye): 5.1651
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 928.7733
Zero-point vibrational energy (Hartree): 0.079322
Internal energy at 0 K (Hartree): -468.855213
Internal energy at 298.15 K (Hartree): -468.848191
Enthalpy at 298.15 K (Hartree): -468.847247
Free energy at 298.15 K (Hartree): -468.887041
Heat capacity at 298.15 K (cal/mol K): 25.341
Atomization energy at 0 K (kcal/mol): -1309.338316585
Atomization energy at 298.15 K (kcal/mol): -1315.597091351
Atomization enthalpy at 298.15 K (kcal/mol): -1322.115027334
Atomization free energy at 298.15 K (kcal/mol): -1225.673796633