Molecule SMILES: Cc1coc(=O)o1
Rotational constants A, B, C (GHz): 7.03954, 2.26209, 1.73043
Dipole moment mu (Debye): 4.8929
Isotropic polarizability alpha (Bohr^3): 48.41
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 672.3819
Zero-point vibrational energy (Hartree): 0.078484
Internal energy at 0 K (Hartree): -380.446861
Internal energy at 298.15 K (Hartree): -380.440987
Enthalpy at 298.15 K (Hartree): -380.440042
Free energy at 298.15 K (Hartree): -380.476551
Heat capacity at 298.15 K (cal/mol K): 21.041
Atomization energy at 0 K (kcal/mol): -1170.2691444961
Atomization energy at 298.15 K (kcal/mol): -1176.35974685
Atomization enthalpy at 298.15 K (kcal/mol): -1182.285314337
Atomization free energy at 298.15 K (kcal/mol): -1097.500063311