Molecule SMILES: CC1CCCCOCC1
Rotational constants A, B, C (GHz): 2.17174, 1.38432, 0.98642
Dipole moment mu (Debye): 1.1014
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1331.5527
Zero-point vibrational energy (Hartree): 0.231243
Internal energy at 0 K (Hartree): -389.498705
Internal energy at 298.15 K (Hartree): -389.48946
Enthalpy at 298.15 K (Hartree): -389.488516
Free energy at 298.15 K (Hartree): -389.532202
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -2293.910605238
Atomization energy at 298.15 K (kcal/mol): -2310.3281232051
Atomization enthalpy at 298.15 K (kcal/mol): -2324.555007253
Atomization free energy at 298.15 K (kcal/mol): -2125.5624907181