Molecule SMILES: CCC1CC1OCCO
Rotational constants A, B, C (GHz): 2.38192, 0.94141, 0.76507
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1601.0124
Zero-point vibrational energy (Hartree): 0.204066
Internal energy at 0 K (Hartree): -425.401896
Internal energy at 298.15 K (Hartree): -425.391355
Enthalpy at 298.15 K (Hartree): -425.39041
Free energy at 298.15 K (Hartree): -425.438586
Heat capacity at 298.15 K (cal/mol K): 38.157
Atomization energy at 0 K (kcal/mol): -2096.8288536081
Atomization energy at 298.15 K (kcal/mol): -2110.655386914
Atomization enthalpy at 298.15 K (kcal/mol): -2123.695651443
Atomization free energy at 298.15 K (kcal/mol): -1943.599313425