Molecule SMILES: COC12CC(CO)(C1)C2
Rotational constants A, B, C (GHz): 4.45474, 0.91318, 0.90464
Dipole moment mu (Debye): 2.1495
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1386.9675
Zero-point vibrational energy (Hartree): 0.181516
Internal energy at 0 K (Hartree): -424.164689
Internal energy at 298.15 K (Hartree): -424.155357
Enthalpy at 298.15 K (Hartree): -424.154412
Free energy at 298.15 K (Hartree): -424.198947
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1948.3219461591
Atomization energy at 298.15 K (kcal/mol): -1961.1300323581
Atomization enthalpy at 298.15 K (kcal/mol): -1972.984304877
Atomization free energy at 298.15 K (kcal/mol): -1806.9372658601