Molecule SMILES: OCC1CC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.72525, 1.15486, 0.98281
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1288.0855
Zero-point vibrational energy (Hartree): 0.181599
Internal energy at 0 K (Hartree): -424.189752
Internal energy at 298.15 K (Hartree): -424.180254
Enthalpy at 298.15 K (Hartree): -424.17931
Free energy at 298.15 K (Hartree): -424.224078
Heat capacity at 298.15 K (cal/mol K): 35.954
Atomization energy at 0 K (kcal/mol): -1964.0492042261
Atomization energy at 298.15 K (kcal/mol): -1976.753123931
Atomization enthalpy at 298.15 K (kcal/mol): -1988.608023959
Atomization free energy at 298.15 K (kcal/mol): -1822.707194539