Molecule SMILES: CC1(O)C2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.5038, 1.53919, 1.20802
Dipole moment mu (Debye): 3.994
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1068.3734
Zero-point vibrational energy (Hartree): 0.133099
Internal energy at 0 K (Hartree): -458.968334
Internal energy at 298.15 K (Hartree): -458.959472
Enthalpy at 298.15 K (Hartree): -458.958528
Free energy at 298.15 K (Hartree): -459.001274
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1689.1168035291
Atomization energy at 298.15 K (kcal/mol): -1698.664980473
Atomization enthalpy at 298.15 K (kcal/mol): -1708.147896481
Atomization free energy at 298.15 K (kcal/mol): -1573.39096624