Molecule SMILES: COC1CC(C)(O)C1
Rotational constants A, B, C (GHz): 4.52443, 1.13887, 1.11738
Dipole moment mu (Debye): 1.652
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1171.6182
Zero-point vibrational energy (Hartree): 0.174761
Internal energy at 0 K (Hartree): -386.123646
Internal energy at 298.15 K (Hartree): -386.114574
Enthalpy at 298.15 K (Hartree): -386.113629
Free energy at 298.15 K (Hartree): -386.157007
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1826.4151452201
Atomization energy at 298.15 K (kcal/mol): -1838.497203506
Atomization enthalpy at 298.15 K (kcal/mol): -1849.759107529
Atomization free energy at 298.15 K (kcal/mol): -1693.5947077531