Molecule SMILES: C1CC11CC2COC2C1
Rotational constants A, B, C (GHz): 3.15019, 1.39441, 1.34253
Dipole moment mu (Debye): 1.6811
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1072.7618
Zero-point vibrational energy (Hartree): 0.184783
Internal energy at 0 K (Hartree): -387.074999
Internal energy at 298.15 K (Hartree): -387.067414
Enthalpy at 298.15 K (Hartree): -387.06647
Free energy at 298.15 K (Hartree): -387.106958
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -2028.7165167121
Atomization energy at 298.15 K (kcal/mol): -2042.6214886431
Atomization enthalpy at 298.15 K (kcal/mol): -2054.476388671
Atomization free energy at 298.15 K (kcal/mol): -1886.1452168941