Molecule SMILES: C1CCC(C1)OCCO
Rotational constants A, B, C (GHz): 3.14153, 0.84912, 0.8294
Dipole moment mu (Debye): 2.2131
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1549.9151
Zero-point vibrational energy (Hartree): 0.206667
Internal energy at 0 K (Hartree): -425.432324
Internal energy at 298.15 K (Hartree): -425.422668
Enthalpy at 298.15 K (Hartree): -425.421724
Free energy at 298.15 K (Hartree): -425.468778
Heat capacity at 298.15 K (cal/mol K): 35.477
Atomization energy at 0 K (kcal/mol): -2115.9226974601
Atomization energy at 298.15 K (kcal/mol): -2130.304576231
Atomization enthalpy at 298.15 K (kcal/mol): -2143.345468269
Atomization free energy at 298.15 K (kcal/mol): -1962.545065153