Molecule SMILES: CC12OC1C1OC(=O)C21
Rotational constants A, B, C (GHz): 3.19277, 1.56939, 1.32415
Dipole moment mu (Debye): 5.3534
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 968.6316
Zero-point vibrational energy (Hartree): 0.111651
Internal energy at 0 K (Hartree): -457.735948
Internal energy at 298.15 K (Hartree): -457.728743
Enthalpy at 298.15 K (Hartree): -457.727799
Free energy at 298.15 K (Hartree): -457.767557
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1543.6351169691
Atomization energy at 298.15 K (kcal/mol): -1552.445970838
Atomization enthalpy at 298.15 K (kcal/mol): -1560.742894836
Atomization free energy at 298.15 K (kcal/mol): -1440.4450269731