Molecule SMILES: CC1C2COC(CO)C12
Rotational constants A, B, C (GHz): 2.67731, 1.28794, 1.14295
Dipole moment mu (Debye): 2.6554
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1184.049
Zero-point vibrational energy (Hartree): 0.183738
Internal energy at 0 K (Hartree): -424.215685
Internal energy at 298.15 K (Hartree): -424.206978
Enthalpy at 298.15 K (Hartree): -424.206034
Free energy at 298.15 K (Hartree): -424.24886
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1980.3223951231
Atomization energy at 298.15 K (kcal/mol): -1993.522674447
Atomization enthalpy at 298.15 K (kcal/mol): -2005.377574475
Atomization free energy at 298.15 K (kcal/mol): -1838.258122577