Molecule SMILES: CC1(O)C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.60395, 1.56554, 1.27036
Dipole moment mu (Debye): 2.9959
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1002.2309
Zero-point vibrational energy (Hartree): 0.109611
Internal energy at 0 K (Hartree): -494.882537
Internal energy at 298.15 K (Hartree): -494.874018
Enthalpy at 298.15 K (Hartree): -494.873074
Free energy at 298.15 K (Hartree): -494.915184
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1498.9451810071
Atomization energy at 298.15 K (kcal/mol): -1506.930860541
Atomization enthalpy at 298.15 K (kcal/mol): -1515.227784539
Atomization free energy at 298.15 K (kcal/mol): -1396.150421681