Molecule SMILES: CC1CCC(C)COC1
Rotational constants A, B, C (GHz): 2.7791, 1.1367, 0.87092
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1443.1814
Zero-point vibrational energy (Hartree): 0.23023
Internal energy at 0 K (Hartree): -389.504591
Internal energy at 298.15 K (Hartree): -389.494896
Enthalpy at 298.15 K (Hartree): -389.493951
Free energy at 298.15 K (Hartree): -389.538974
Heat capacity at 298.15 K (cal/mol K): 37.526
Atomization energy at 0 K (kcal/mol): -2297.6041232121
Atomization energy at 298.15 K (kcal/mol): -2313.7392621291
Atomization enthalpy at 298.15 K (kcal/mol): -2327.965518668
Atomization free energy at 298.15 K (kcal/mol): -2129.8119816661