Molecule SMILES: COC(C)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.29963, 1.30829, 1.02882
Dipole moment mu (Debye): 3.0814
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1292.6005
Zero-point vibrational energy (Hartree): 0.204532
Internal energy at 0 K (Hartree): -425.409198
Internal energy at 298.15 K (Hartree): -425.399145
Enthalpy at 298.15 K (Hartree): -425.398201
Free energy at 298.15 K (Hartree): -425.444186
Heat capacity at 298.15 K (cal/mol K): 37.664
Atomization energy at 0 K (kcal/mol): -2101.4109243261
Atomization energy at 298.15 K (kcal/mol): -2115.5436820241
Atomization enthalpy at 298.15 K (kcal/mol): -2128.584574062
Atomization free energy at 298.15 K (kcal/mol): -1947.113363825