Molecule SMILES: C(=O)n1c(=O)oc(n1)O
Rotational constants A, B, C (GHz): 2.80522, 1.47985, 0.96878
Dipole moment mu (Debye): 3.9519
Isotropic polarizability alpha (Bohr^3): 55.65
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1074.1431
Zero-point vibrational energy (Hartree): 0.06548
Internal energy at 0 K (Hartree): -525.871829
Internal energy at 298.15 K (Hartree): -525.864525
Enthalpy at 298.15 K (Hartree): -525.86358
Free energy at 298.15 K (Hartree): -525.904006
Heat capacity at 298.15 K (cal/mol K): 25.894
Atomization energy at 0 K (kcal/mol): -1195.3600918611
Atomization energy at 298.15 K (kcal/mol): -1200.552728836
Atomization enthalpy at 298.15 K (kcal/mol): -1206.477041305
Atomization free energy at 298.15 K (kcal/mol): -1118.396113011