Molecule SMILES: COC12CC(C)(C1)C2O
Rotational constants A, B, C (GHz): 2.8196, 1.29446, 1.06319
Dipole moment mu (Debye): 1.2918
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1226.8683
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -424.174991
Internal energy at 298.15 K (Hartree): -424.165451
Enthalpy at 298.15 K (Hartree): -424.164507
Free energy at 298.15 K (Hartree): -424.209031
Heat capacity at 298.15 K (cal/mol K): 36.01
Atomization energy at 0 K (kcal/mol): -1954.786543877
Atomization energy at 298.15 K (kcal/mol): -1967.4641082041
Atomization enthalpy at 298.15 K (kcal/mol): -1979.319008232
Atomization free energy at 298.15 K (kcal/mol): -1813.2650666161