Molecule SMILES: c1coc(=O)o1
Rotational constants A, B, C (GHz): 9.39188, 4.18355, 2.8943
Dipole moment mu (Debye): 4.4195
Isotropic polarizability alpha (Bohr^3): 36.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 406.9334
Zero-point vibrational energy (Hartree): 0.050756
Internal energy at 0 K (Hartree): -341.145624
Internal energy at 298.15 K (Hartree): -341.141349
Enthalpy at 298.15 K (Hartree): -341.140405
Free energy at 298.15 K (Hartree): -341.173218
Heat capacity at 298.15 K (cal/mol K): 15.099
Atomization energy at 0 K (kcal/mol): -885.430886725
Atomization energy at 298.15 K (kcal/mol): -889.858590229
Atomization enthalpy at 298.15 K (kcal/mol): -894.006424719
Atomization free energy at 298.15 K (kcal/mol): -833.844626853