Molecule SMILES: CCC1CCOCCO1
Rotational constants A, B, C (GHz): 2.8694, 1.14281, 0.90289
Dipole moment mu (Debye): 0.6624
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1379.4921
Zero-point vibrational energy (Hartree): 0.206596
Internal energy at 0 K (Hartree): -425.427211
Internal energy at 298.15 K (Hartree): -425.417873
Enthalpy at 298.15 K (Hartree): -425.416928
Free energy at 298.15 K (Hartree): -425.461374
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2112.7142439431
Atomization energy at 298.15 K (kcal/mol): -2127.2956705761
Atomization enthalpy at 298.15 K (kcal/mol): -2140.335935105
Atomization free energy at 298.15 K (kcal/mol): -1957.898988517