Molecule SMILES: CC1C2OC(=O)CC12O
Rotational constants A, B, C (GHz): 2.49128, 1.51843, 1.244
Dipole moment mu (Debye): 3.0806
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1053.2832
Zero-point vibrational energy (Hartree): 0.135022
Internal energy at 0 K (Hartree): -458.988579
Internal energy at 298.15 K (Hartree): -458.980313
Enthalpy at 298.15 K (Hartree): -458.979369
Free energy at 298.15 K (Hartree): -459.021284
Heat capacity at 298.15 K (cal/mol K): 31.489
Atomization energy at 0 K (kcal/mol): -1701.8207232341
Atomization energy at 298.15 K (kcal/mol): -1711.7428955421
Atomization enthalpy at 298.15 K (kcal/mol): -1721.2258115501
Atomization free energy at 298.15 K (kcal/mol): -1585.94742133