Molecule SMILES: C1CC11CC2CCC2O1
Rotational constants A, B, C (GHz): 3.18925, 1.41153, 1.3459
Dipole moment mu (Debye): 1.3172
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1073.6819
Zero-point vibrational energy (Hartree): 0.184087
Internal energy at 0 K (Hartree): -387.074827
Internal energy at 298.15 K (Hartree): -387.067086
Enthalpy at 298.15 K (Hartree): -387.066142
Free energy at 298.15 K (Hartree): -387.107354
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -2028.6085851641
Atomization energy at 298.15 K (kcal/mol): -2042.4156656911
Atomization enthalpy at 298.15 K (kcal/mol): -2054.270565719
Atomization free energy at 298.15 K (kcal/mol): -1886.3937104581