Molecule SMILES: c1coc(=O)n1C=O
Rotational constants A, B, C (GHz): 4.10352, 2.06493, 1.37368
Dipole moment mu (Debye): 5.9388
Isotropic polarizability alpha (Bohr^3): 54.08
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 796.6854
Zero-point vibrational energy (Hartree): 0.072411
Internal energy at 0 K (Hartree): -434.597566
Internal energy at 298.15 K (Hartree): -434.591189
Enthalpy at 298.15 K (Hartree): -434.590245
Free energy at 298.15 K (Hartree): -434.6284
Heat capacity at 298.15 K (cal/mol K): 22.716
Atomization energy at 0 K (kcal/mol): -1212.385666049
Atomization energy at 298.15 K (kcal/mol): -1218.160631376
Atomization enthalpy at 298.15 K (kcal/mol): -1224.086198863
Atomization free energy at 298.15 K (kcal/mol): -1137.584710722