Molecule SMILES: CC1(O)CC2(CO)OC12
Rotational constants A, B, C (GHz): 3.59283, 1.04667, 0.98539
Dipole moment mu (Debye): 1.6532
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1270.1923
Zero-point vibrational energy (Hartree): 0.156451
Internal energy at 0 K (Hartree): -460.120247
Internal energy at 298.15 K (Hartree): -460.110885
Enthalpy at 298.15 K (Hartree): -460.109941
Free energy at 298.15 K (Hartree): -460.154199
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -1784.1009583321
Atomization energy at 298.15 K (kcal/mol): -1795.1124862641
Atomization enthalpy at 298.15 K (kcal/mol): -1805.7813942821
Atomization free energy at 298.15 K (kcal/mol): -1655.639198379