Molecule SMILES: CC1(O)CC2COCC12
Rotational constants A, B, C (GHz): 2.86538, 1.43305, 1.2715
Dipole moment mu (Debye): 1.0928
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1090.1708
Zero-point vibrational energy (Hartree): 0.183306
Internal energy at 0 K (Hartree): -424.224064
Internal energy at 298.15 K (Hartree): -424.215734
Enthalpy at 298.15 K (Hartree): -424.21479
Free energy at 298.15 K (Hartree): -424.256671
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1985.5802930341
Atomization energy at 298.15 K (kcal/mol): -1999.017143251
Atomization enthalpy at 298.15 K (kcal/mol): -2010.872043279
Atomization free energy at 298.15 K (kcal/mol): -1843.1595953761