Molecule SMILES: C1CC2OCCC3C1C23
Rotational constants A, B, C (GHz): 2.38209, 2.02321, 1.57943
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 959.1567
Zero-point vibrational energy (Hartree): 0.187529
Internal energy at 0 K (Hartree): -387.093679
Internal energy at 298.15 K (Hartree): -387.086831
Enthalpy at 298.15 K (Hartree): -387.085887
Free energy at 298.15 K (Hartree): -387.12456
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -2040.4383848321
Atomization energy at 298.15 K (kcal/mol): -2054.805830896
Atomization enthalpy at 298.15 K (kcal/mol): -2066.660730924
Atomization free energy at 298.15 K (kcal/mol): -1897.190630312