Molecule SMILES: Cc1coc(=O)c(=O)o1
Rotational constants A, B, C (GHz): 3.10668, 1.49016, 1.01344
Dipole moment mu (Debye): 5.563
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1084.2615
Zero-point vibrational energy (Hartree): 0.087975
Internal energy at 0 K (Hartree): -493.758497
Internal energy at 298.15 K (Hartree): -493.750757
Enthalpy at 298.15 K (Hartree): -493.749813
Free energy at 298.15 K (Hartree): -493.79122
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1421.4515845611
Atomization energy at 298.15 K (kcal/mol): -1428.1489881181
Atomization enthalpy at 298.15 K (kcal/mol): -1435.2599201061
Atomization free energy at 298.15 K (kcal/mol): -1332.075477691