Molecule SMILES: COC1(C)CCC1(C)O
Rotational constants A, B, C (GHz): 2.28171, 1.33525, 1.28539
Dipole moment mu (Debye): 1.1116
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1194.6692
Zero-point vibrational energy (Hartree): 0.202328
Internal energy at 0 K (Hartree): -425.414912
Internal energy at 298.15 K (Hartree): -425.404307
Enthalpy at 298.15 K (Hartree): -425.403362
Free energy at 298.15 K (Hartree): -425.449575
Heat capacity at 298.15 K (cal/mol K): 40.16
Atomization energy at 0 K (kcal/mol): -2104.9965107521
Atomization energy at 298.15 K (kcal/mol): -2118.7828834821
Atomization enthalpy at 298.15 K (kcal/mol): -2131.823148011
Atomization free energy at 298.15 K (kcal/mol): -1950.4950098261