Molecule SMILES: CCC1CC(COC)O1
Rotational constants A, B, C (GHz): 4.09873, 0.69189, 0.67316
Dipole moment mu (Debye): 1.2219
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1820.4501
Zero-point vibrational energy (Hartree): 0.204033
Internal energy at 0 K (Hartree): -425.405381
Internal energy at 298.15 K (Hartree): -425.394905
Enthalpy at 298.15 K (Hartree): -425.393961
Free energy at 298.15 K (Hartree): -425.442116
Heat capacity at 298.15 K (cal/mol K): 37.066
Atomization energy at 0 K (kcal/mol): -2099.015722473
Atomization energy at 298.15 K (kcal/mol): -2112.8830438641
Atomization enthalpy at 298.15 K (kcal/mol): -2125.923935902
Atomization free energy at 298.15 K (kcal/mol): -1945.8144201951