Molecule SMILES: CC1(C)OCC2C(O)C12
Rotational constants A, B, C (GHz): 2.48151, 1.63895, 1.39835
Dipole moment mu (Debye): 2.1896
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1048.2682
Zero-point vibrational energy (Hartree): 0.182517
Internal energy at 0 K (Hartree): -424.223755
Internal energy at 298.15 K (Hartree): -424.21516
Enthalpy at 298.15 K (Hartree): -424.214216
Free energy at 298.15 K (Hartree): -424.256115
Heat capacity at 298.15 K (cal/mol K): 34.649
Atomization energy at 0 K (kcal/mol): -1985.3863927531
Atomization energy at 298.15 K (kcal/mol): -1998.6569530851
Atomization enthalpy at 298.15 K (kcal/mol): -2010.511853113
Atomization free energy at 298.15 K (kcal/mol): -1842.8107003721