Molecule SMILES: C1C2C3CCC1OC23
Rotational constants A, B, C (GHz): 3.00635, 2.77772, 2.31108
Dipole moment mu (Debye): 1.3651
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 720.6806
Zero-point vibrational energy (Hartree): 0.15835
Internal energy at 0 K (Hartree): -347.812025
Internal energy at 298.15 K (Hartree): -347.8062
Enthalpy at 298.15 K (Hartree): -347.805256
Free energy at 298.15 K (Hartree): -347.841692
Heat capacity at 298.15 K (cal/mol K): 24.497
Atomization energy at 0 K (kcal/mol): -1767.8886358081
Atomization energy at 298.15 K (kcal/mol): -1780.2317378381
Atomization enthalpy at 298.15 K (kcal/mol): -1790.30827736
Atomization free energy at 298.15 K (kcal/mol): -1646.3771655391