Molecule SMILES: COC1(C)CCC1CO
Rotational constants A, B, C (GHz): 2.46826, 1.14111, 0.98055
Dipole moment mu (Debye): 1.364
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1352.0785
Zero-point vibrational energy (Hartree): 0.203558
Internal energy at 0 K (Hartree): -425.403752
Internal energy at 298.15 K (Hartree): -425.393259
Enthalpy at 298.15 K (Hartree): -425.392315
Free energy at 298.15 K (Hartree): -425.438953
Heat capacity at 298.15 K (cal/mol K): 38.802
Atomization energy at 0 K (kcal/mol): -2097.9935103121
Atomization energy at 298.15 K (kcal/mol): -2111.85016405
Atomization enthalpy at 298.15 K (kcal/mol): -2124.891056088
Atomization free energy at 298.15 K (kcal/mol): -1943.8296092281