Molecule SMILES: CC1COC2C(O)C12
Rotational constants A, B, C (GHz): 2.85732, 2.18311, 1.80459
Dipole moment mu (Debye): 1.071
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 831.187
Zero-point vibrational energy (Hartree): 0.154506
Internal energy at 0 K (Hartree): -384.920591
Internal energy at 298.15 K (Hartree): -384.912947
Enthalpy at 298.15 K (Hartree): -384.912003
Free energy at 298.15 K (Hartree): -384.952332
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1699.3389251391
Atomization energy at 298.15 K (kcal/mol): -1710.539960789
Atomization enthalpy at 298.15 K (kcal/mol): -1720.6165003111
Atomization free energy at 298.15 K (kcal/mol): -1578.872884864