Molecule SMILES: CC(O)C12CC1OC2C
Rotational constants A, B, C (GHz): 2.55878, 1.34119, 1.04377
Dipole moment mu (Debye): 2.273
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1225.1046
Zero-point vibrational energy (Hartree): 0.180408
Internal energy at 0 K (Hartree): -424.186168
Internal energy at 298.15 K (Hartree): -424.176605
Enthalpy at 298.15 K (Hartree): -424.175661
Free energy at 298.15 K (Hartree): -424.220389
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -1961.8002119701
Atomization energy at 298.15 K (kcal/mol): -1974.46334359
Atomization enthalpy at 298.15 K (kcal/mol): -1986.318243618
Atomization free energy at 298.15 K (kcal/mol): -1820.392313838