Molecule SMILES: CC1CCOCCO1
Rotational constants A, B, C (GHz): 3.13891, 1.85112, 1.28863
Dipole moment mu (Debye): 0.6758
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 994.0236
Zero-point vibrational energy (Hartree): 0.178069
Internal energy at 0 K (Hartree): -386.138518
Internal energy at 298.15 K (Hartree): -386.130524
Enthalpy at 298.15 K (Hartree): -386.12958
Free energy at 298.15 K (Hartree): -386.170679
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1835.747459068
Atomization energy at 298.15 K (kcal/mol): -1848.505972056
Atomization enthalpy at 298.15 K (kcal/mol): -1859.768503588
Atomization free energy at 298.15 K (kcal/mol): -1702.1740108011