Molecule SMILES: c1coc(=O)c(=O)o1
Rotational constants A, B, C (GHz): 3.29098, 2.62383, 1.45989
Dipole moment mu (Debye): 4.982
Isotropic polarizability alpha (Bohr^3): 50.81
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 746.6396
Zero-point vibrational energy (Hartree): 0.060379
Internal energy at 0 K (Hartree): -454.458688
Internal energy at 298.15 K (Hartree): -454.452566
Enthalpy at 298.15 K (Hartree): -454.451622
Free energy at 298.15 K (Hartree): -454.489415
Heat capacity at 298.15 K (cal/mol K): 21.948
Atomization energy at 0 K (kcal/mol): -1137.5094096421
Atomization energy at 298.15 K (kcal/mol): -1142.5558370201
Atomization enthalpy at 298.15 K (kcal/mol): -1147.888408502
Atomization free energy at 298.15 K (kcal/mol): -1069.3788749851