Molecule SMILES: C1CC11OC2CCC1C2
Rotational constants A, B, C (GHz): 3.08698, 1.55834, 1.47444
Dipole moment mu (Debye): 1.4692
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1014.4896
Zero-point vibrational energy (Hartree): 0.185455
Internal energy at 0 K (Hartree): -387.09303
Internal energy at 298.15 K (Hartree): -387.085835
Enthalpy at 298.15 K (Hartree): -387.084891
Free energy at 298.15 K (Hartree): -387.124317
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -2040.031131491
Atomization energy at 298.15 K (kcal/mol): -2054.180831932
Atomization enthalpy at 298.15 K (kcal/mol): -2066.03573196
Atomization free energy at 298.15 K (kcal/mol): -1897.038145625