Molecule SMILES: c1[nH]c(c(n1)C=O)C=O
Rotational constants A, B, C (GHz): 2.83387, 1.33229, 0.90624
Dipole moment mu (Debye): 3.6703
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1163.8588
Zero-point vibrational energy (Hartree): 0.090164
Internal energy at 0 K (Hartree): -452.805447
Internal energy at 298.15 K (Hartree): -452.797945
Enthalpy at 298.15 K (Hartree): -452.797001
Free energy at 298.15 K (Hartree): -452.838012
Heat capacity at 298.15 K (cal/mol K): 26.45
Atomization energy at 0 K (kcal/mol): -1426.7138750351
Atomization energy at 298.15 K (kcal/mol): -1433.560625734
Atomization enthalpy at 298.15 K (kcal/mol): -1440.671557722
Atomization free energy at 298.15 K (kcal/mol): -1337.134455249