Molecule SMILES: CC1OC2C(CO)C12O
Rotational constants A, B, C (GHz): 2.23938, 1.28223, 1.09067
Dipole moment mu (Debye): 1.4589
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1211.0603
Zero-point vibrational energy (Hartree): 0.15711
Internal energy at 0 K (Hartree): -460.104344
Internal energy at 298.15 K (Hartree): -460.094923
Enthalpy at 298.15 K (Hartree): -460.093979
Free energy at 298.15 K (Hartree): -460.138338
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -1774.1216827051
Atomization energy at 298.15 K (kcal/mol): -1785.096187606
Atomization enthalpy at 298.15 K (kcal/mol): -1795.765095624
Atomization free energy at 298.15 K (kcal/mol): -1645.6862781301