Molecule SMILES: CC12OC1C1CCCC21
Rotational constants A, B, C (GHz): 3.2986, 1.43918, 1.22567
Dipole moment mu (Debye): 1.7152
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1106.0184
Zero-point vibrational energy (Hartree): 0.184053
Internal energy at 0 K (Hartree): -387.076308
Internal energy at 298.15 K (Hartree): -387.068456
Enthalpy at 298.15 K (Hartree): -387.067512
Free energy at 298.15 K (Hartree): -387.108309
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -2029.537925993
Atomization energy at 298.15 K (kcal/mol): -2043.2753530211
Atomization enthalpy at 298.15 K (kcal/mol): -2055.130253049
Atomization free energy at 298.15 K (kcal/mol): -1886.992981553