Molecule SMILES: Cc1[nH]c(=O)n(n1)C=O
Rotational constants A, B, C (GHz): 2.63842, 1.46224, 0.94639
Dipole moment mu (Debye): 5.6357
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1160.2117
Zero-point vibrational energy (Hartree): 0.101318
Internal energy at 0 K (Hartree): -470.07618
Internal energy at 298.15 K (Hartree): -470.068161
Enthalpy at 298.15 K (Hartree): -470.067217
Free energy at 298.15 K (Hartree): -470.109014
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1447.6544778741
Atomization energy at 298.15 K (kcal/mol): -1455.064731655
Atomization enthalpy at 298.15 K (kcal/mol): -1462.768659648
Atomization free energy at 298.15 K (kcal/mol): -1351.250270204