Molecule SMILES: COC1C(O)CC11CC1
Rotational constants A, B, C (GHz): 2.31323, 1.45731, 1.07023
Dipole moment mu (Debye): 1.6423
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1212.4615
Zero-point vibrational energy (Hartree): 0.181361
Internal energy at 0 K (Hartree): -424.1866
Internal energy at 298.15 K (Hartree): -424.177241
Enthalpy at 298.15 K (Hartree): -424.176297
Free energy at 298.15 K (Hartree): -424.221033
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1962.0712958581
Atomization energy at 298.15 K (kcal/mol): -1974.862439314
Atomization enthalpy at 298.15 K (kcal/mol): -1986.717339342
Atomization free energy at 298.15 K (kcal/mol): -1820.796429634