Molecule SMILES: c1c(=O)occ(n1)C=O
Rotational constants A, B, C (GHz): 5.3315, 1.06398, 0.88697
Dipole moment mu (Debye): 2.4104
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.1016
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1174.945
Zero-point vibrational energy (Hartree): 0.077375
Internal energy at 0 K (Hartree): -472.668431
Internal energy at 298.15 K (Hartree): -472.661325
Enthalpy at 298.15 K (Hartree): -472.660381
Free energy at 298.15 K (Hartree): -472.700534
Heat capacity at 298.15 K (cal/mol K): 25.541
Atomization energy at 0 K (kcal/mol): -1353.0060403861
Atomization energy at 298.15 K (kcal/mol): -1359.212731905
Atomization enthalpy at 298.15 K (kcal/mol): -1365.730667888
Atomization free energy at 298.15 K (kcal/mol): -1269.874275575