Molecule SMILES: Cn1c(=O)cn[nH]c1=O
Rotational constants A, B, C (GHz): 2.36865, 2.02968, 1.10058
Dipole moment mu (Debye): 1.0957
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1006.1869
Zero-point vibrational energy (Hartree): 0.10277
Internal energy at 0 K (Hartree): -470.070531
Internal energy at 298.15 K (Hartree): -470.062786
Enthalpy at 298.15 K (Hartree): -470.061842
Free energy at 298.15 K (Hartree): -470.103304
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1444.109679533
Atomization energy at 298.15 K (kcal/mol): -1451.69187078
Atomization enthalpy at 298.15 K (kcal/mol): -1459.395798773
Atomization free energy at 298.15 K (kcal/mol): -1347.667193814