Molecule SMILES: Cn1c(=O)n(cn1)C=O
Rotational constants A, B, C (GHz): 3.70329, 1.30429, 0.9705
Dipole moment mu (Debye): 2.0776
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1130.8486
Zero-point vibrational energy (Hartree): 0.101562
Internal energy at 0 K (Hartree): -470.06582
Internal energy at 298.15 K (Hartree): -470.057746
Enthalpy at 298.15 K (Hartree): -470.056802
Free energy at 298.15 K (Hartree): -470.098976
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1441.153484634
Atomization energy at 298.15 K (kcal/mol): -1448.52922542
Atomization enthalpy at 298.15 K (kcal/mol): -1456.233153413
Atomization free energy at 298.15 K (kcal/mol): -1344.951334862