Molecule SMILES: c1c(=O)nnoc(=O)n1
Rotational constants A, B, C (GHz): 2.84667, 1.69487, 1.31979
Dipole moment mu (Debye): 3.1119
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.1371
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 893.2656
Zero-point vibrational energy (Hartree): 0.051112
Internal energy at 0 K (Hartree): -504.687062
Internal energy at 298.15 K (Hartree): -504.679791
Enthalpy at 298.15 K (Hartree): -504.678846
Free energy at 298.15 K (Hartree): -504.719427
Heat capacity at 298.15 K (cal/mol K): 25.438
Atomization energy at 0 K (kcal/mol): -1067.4888178771
Atomization energy at 298.15 K (kcal/mol): -1071.813609905
Atomization enthalpy at 298.15 K (kcal/mol): -1077.144926369
Atomization free energy at 298.15 K (kcal/mol): -997.276208358