Molecule SMILES: c1[nH]c(=O)n(n1)C=O
Rotational constants A, B, C (GHz): 3.79752, 2.06232, 1.3365
Dipole moment mu (Debye): 5.0597
Isotropic polarizability alpha (Bohr^3): 54.52
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 812.5647
Zero-point vibrational energy (Hartree): 0.073764
Internal energy at 0 K (Hartree): -430.773927
Internal energy at 298.15 K (Hartree): -430.767575
Enthalpy at 298.15 K (Hartree): -430.766631
Free energy at 298.15 K (Hartree): -430.804692
Heat capacity at 298.15 K (cal/mol K): 22.623
Atomization energy at 0 K (kcal/mol): -1162.178670959
Atomization energy at 298.15 K (kcal/mol): -1167.968696502
Atomization enthalpy at 298.15 K (kcal/mol): -1173.894263989
Atomization free energy at 298.15 K (kcal/mol): -1086.974227345