Molecule SMILES: COC1CC1CO
Rotational constants A, B, C (GHz): 5.93768, 1.44492, 1.31469
Dipole moment mu (Debye): 1.0188
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 948.347
Zero-point vibrational energy (Hartree): 0.146852
Internal energy at 0 K (Hartree): -346.816694
Internal energy at 298.15 K (Hartree): -346.808471
Enthalpy at 298.15 K (Hartree): -346.807527
Free energy at 298.15 K (Hartree): -346.849494
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1537.990673514
Atomization energy at 298.15 K (kcal/mol): -1547.9392012
Atomization enthalpy at 298.15 K (kcal/mol): -1557.423372226
Atomization free energy at 298.15 K (kcal/mol): -1427.316283675