Molecule SMILES: CCC1OCC1CCO
Rotational constants A, B, C (GHz): 3.00176, 0.78857, 0.67092
Dipole moment mu (Debye): 2.2109
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1739.9956
Zero-point vibrational energy (Hartree): 0.204469
Internal energy at 0 K (Hartree): -425.406074
Internal energy at 298.15 K (Hartree): -425.395464
Enthalpy at 298.15 K (Hartree): -425.39452
Free energy at 298.15 K (Hartree): -425.443106
Heat capacity at 298.15 K (cal/mol K): 37.475
Atomization energy at 0 K (kcal/mol): -2099.4505862101
Atomization energy at 298.15 K (kcal/mol): -2113.233821395
Atomization enthalpy at 298.15 K (kcal/mol): -2126.274713433
Atomization free energy at 298.15 K (kcal/mol): -1946.435654105