Molecule SMILES: CC1(O)COC2C(O)C12
Rotational constants A, B, C (GHz): 2.51745, 1.58693, 1.38513
Dipole moment mu (Debye): 0.8698
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1020.9823
Zero-point vibrational energy (Hartree): 0.158184
Internal energy at 0 K (Hartree): -460.137717
Internal energy at 298.15 K (Hartree): -460.128933
Enthalpy at 298.15 K (Hartree): -460.127989
Free energy at 298.15 K (Hartree): -460.170666
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1795.0635405621
Atomization energy at 298.15 K (kcal/mol): -1806.4377686961
Atomization enthalpy at 298.15 K (kcal/mol): -1817.1066767141
Atomization free energy at 298.15 K (kcal/mol): -1665.972389082