Molecule SMILES: c1c(c(=O)nco1)C=O
Rotational constants A, B, C (GHz): 3.20584, 1.50347, 1.02348
Dipole moment mu (Debye): 6.5124
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1038.8558
Zero-point vibrational energy (Hartree): 0.077678
Internal energy at 0 K (Hartree): -472.667035
Internal energy at 298.15 K (Hartree): -472.659842
Enthalpy at 298.15 K (Hartree): -472.658898
Free energy at 298.15 K (Hartree): -472.699602
Heat capacity at 298.15 K (cal/mol K): 25.433
Atomization energy at 0 K (kcal/mol): -1352.1300378221
Atomization energy at 298.15 K (kcal/mol): -1358.282136058
Atomization enthalpy at 298.15 K (kcal/mol): -1364.800072041
Atomization free energy at 298.15 K (kcal/mol): -1269.2894371871