Molecule SMILES: c1c(nnn1C=O)C=O
Rotational constants A, B, C (GHz): 7.47053, 0.8862, 0.79222
Dipole moment mu (Debye): 6.1667
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1300.5997
Zero-point vibrational energy (Hartree): 0.076813
Internal energy at 0 K (Hartree): -468.812862
Internal energy at 298.15 K (Hartree): -468.805384
Enthalpy at 298.15 K (Hartree): -468.80444
Free energy at 298.15 K (Hartree): -468.845519
Heat capacity at 298.15 K (cal/mol K): 25.715
Atomization energy at 0 K (kcal/mol): -1282.762682926
Atomization energy at 298.15 K (kcal/mol): -1288.735313588
Atomization enthalpy at 298.15 K (kcal/mol): -1295.253249571
Atomization free energy at 298.15 K (kcal/mol): -1199.618367935