Molecule SMILES: CC1OC2C(O)CC12O
Rotational constants A, B, C (GHz): 2.19714, 1.69482, 1.34081
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1042.4867
Zero-point vibrational energy (Hartree): 0.158157
Internal energy at 0 K (Hartree): -460.128899
Internal energy at 298.15 K (Hartree): -460.12034
Enthalpy at 298.15 K (Hartree): -460.119396
Free energy at 298.15 K (Hartree): -460.161882
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1789.5301662001
Atomization energy at 298.15 K (kcal/mol): -1801.0455838591
Atomization enthalpy at 298.15 K (kcal/mol): -1811.714491877
Atomization free energy at 298.15 K (kcal/mol): -1660.4603500261