Molecule SMILES: OC12CC3(O)C(C1)OC23
Rotational constants A, B, C (GHz): 2.88199, 1.70951, 1.44577
Dipole moment mu (Debye): 3.7886
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 935.2878
Zero-point vibrational energy (Hartree): 0.135627
Internal energy at 0 K (Hartree): -458.908813
Internal energy at 298.15 K (Hartree): -458.901386
Enthalpy at 298.15 K (Hartree): -458.900441
Free energy at 298.15 K (Hartree): -458.940089
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1651.7668403401
Atomization energy at 298.15 K (kcal/mol): -1662.215492699
Atomization enthalpy at 298.15 K (kcal/mol): -1671.697781198
Atomization free energy at 298.15 K (kcal/mol): -1534.996828075