Molecule SMILES: CCC1OCC2CC12
Rotational constants A, B, C (GHz): 4.1894, 1.54779, 1.29522
Dipole moment mu (Debye): 1.4136
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1017.3814
Zero-point vibrational energy (Hartree): 0.178425
Internal energy at 0 K (Hartree): -349.005802
Internal energy at 298.15 K (Hartree): -348.998117
Enthalpy at 298.15 K (Hartree): -348.997172
Free energy at 298.15 K (Hartree): -349.037691
Heat capacity at 298.15 K (cal/mol K): 29.745
Atomization energy at 0 K (kcal/mol): -1889.1428273871
Atomization energy at 298.15 K (kcal/mol): -1902.095868165
Atomization enthalpy at 298.15 K (kcal/mol): -1913.357772188
Atomization free energy at 298.15 K (kcal/mol): -1755.654720344