Molecule SMILES: CC1CCCOC1
Rotational constants A, B, C (GHz): 4.4054, 2.26935, 1.64407
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 806.8068
Zero-point vibrational energy (Hartree): 0.17365
Internal energy at 0 K (Hartree): -310.937295
Internal energy at 298.15 K (Hartree): -310.930341
Enthalpy at 298.15 K (Hartree): -310.929397
Free energy at 298.15 K (Hartree): -310.967783
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1750.002119272
Atomization energy at 298.15 K (kcal/mol): -1762.524688876
Atomization enthalpy at 298.15 K (kcal/mol): -1773.194851912
Atomization free energy at 298.15 K (kcal/mol): -1624.761990525