Molecule SMILES: CC1CCOC11CC1
Rotational constants A, B, C (GHz): 2.69542, 2.29373, 1.45337
Dipole moment mu (Debye): 1.6066
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 931.0856
Zero-point vibrational energy (Hartree): 0.177563
Internal energy at 0 K (Hartree): -349.000983
Internal energy at 298.15 K (Hartree): -348.993044
Enthalpy at 298.15 K (Hartree): -348.9921
Free energy at 298.15 K (Hartree): -349.033666
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1886.1188615161
Atomization energy at 298.15 K (kcal/mol): -1898.9125150081
Atomization enthalpy at 298.15 K (kcal/mol): -1910.17504654
Atomization free energy at 298.15 K (kcal/mol): -1753.128996619