Molecule SMILES: OCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.51453, 1.56117, 1.4616
Dipole moment mu (Debye): 1.6822
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 916.4801
Zero-point vibrational energy (Hartree): 0.155272
Internal energy at 0 K (Hartree): -347.741298
Internal energy at 298.15 K (Hartree): -347.734347
Enthalpy at 298.15 K (Hartree): -347.733403
Free energy at 298.15 K (Hartree): -347.772519
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1723.506806765
Atomization energy at 298.15 K (kcal/mol): -1735.1433336611
Atomization enthalpy at 298.15 K (kcal/mol): -1745.219873183
Atomization free energy at 298.15 K (kcal/mol): -1602.970485482