Molecule SMILES: CCOCCC1CC1
Rotational constants A, B, C (GHz): 8.34941, 0.66428, 0.64845
Dipole moment mu (Debye): 0.924
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1808.3592
Zero-point vibrational energy (Hartree): 0.199
Internal energy at 0 K (Hartree): -350.189058
Internal energy at 298.15 K (Hartree): -350.179346
Enthalpy at 298.15 K (Hartree): -350.178402
Free energy at 298.15 K (Hartree): -350.224631
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -2003.794996777
Atomization energy at 298.15 K (kcal/mol): -2017.2531823
Atomization enthalpy at 298.15 K (kcal/mol): -2029.701705842
Atomization free energy at 298.15 K (kcal/mol): -1859.247671118