Molecule SMILES: OC1(C=O)C2NC1C2=O
Rotational constants A, B, C (GHz): 3.00998, 1.49007, 1.13125
Dipole moment mu (Debye): 0.514
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1018.8312
Zero-point vibrational energy (Hartree): 0.099444
Internal energy at 0 K (Hartree): -473.75787
Internal energy at 298.15 K (Hartree): -473.750327
Enthalpy at 298.15 K (Hartree): -473.749383
Free energy at 298.15 K (Hartree): -473.789936
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1408.7871979231
Atomization energy at 298.15 K (kcal/mol): -1416.496773497
Atomization enthalpy at 298.15 K (kcal/mol): -1424.2007014901
Atomization free energy at 298.15 K (kcal/mol): -1312.261253507