Molecule SMILES: c1coc(=O)cn1
Rotational constants A, B, C (GHz): 5.85939, 2.95546, 1.96455
Dipole moment mu (Debye): 3.0076
Isotropic polarizability alpha (Bohr^3): 51.72
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 582.7982
Zero-point vibrational energy (Hartree): 0.068294
Internal energy at 0 K (Hartree): -359.351415
Internal energy at 298.15 K (Hartree): -359.346295
Enthalpy at 298.15 K (Hartree): -359.345351
Free energy at 298.15 K (Hartree): -359.380383
Heat capacity at 298.15 K (cal/mol K): 18.71
Atomization energy at 0 K (kcal/mol): -1098.447601901
Atomization energy at 298.15 K (kcal/mol): -1104.122793297
Atomization enthalpy at 298.15 K (kcal/mol): -1109.455992288
Atomization free energy at 298.15 K (kcal/mol): -1031.858856857