Molecule SMILES: c1c(ncn1C=O)C=O
Rotational constants A, B, C (GHz): 7.20689, 0.87785, 0.78254
Dipole moment mu (Debye): 4.8646
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1325.595
Zero-point vibrational energy (Hartree): 0.089642
Internal energy at 0 K (Hartree): -452.804293
Internal energy at 298.15 K (Hartree): -452.796797
Enthalpy at 298.15 K (Hartree): -452.795853
Free energy at 298.15 K (Hartree): -452.836849
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1425.989729649
Atomization energy at 298.15 K (kcal/mol): -1432.8402454021
Atomization enthalpy at 298.15 K (kcal/mol): -1439.95117739
Atomization free energy at 298.15 K (kcal/mol): -1336.404662282