Molecule SMILES: c1[nH]c(=O)nc(n1)C=O
Rotational constants A, B, C (GHz): 3.98414, 1.2325, 0.94131
Dipole moment mu (Debye): 4.1241
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.1071
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1116.2511
Zero-point vibrational energy (Hartree): 0.07903
Internal energy at 0 K (Hartree): -468.87054
Internal energy at 298.15 K (Hartree): -468.863447
Enthalpy at 298.15 K (Hartree): -468.862503
Free energy at 298.15 K (Hartree): -468.902808
Heat capacity at 298.15 K (cal/mol K): 25.125
Atomization energy at 0 K (kcal/mol): -1318.9561470281
Atomization energy at 298.15 K (kcal/mol): -1325.1703686551
Atomization enthalpy at 298.15 K (kcal/mol): -1331.688304638
Atomization free energy at 298.15 K (kcal/mol): -1235.567731036