Molecule SMILES: C1C2OCC12C1CCO1
Rotational constants A, B, C (GHz): 4.18421, 1.11226, 1.02956
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1203.4308
Zero-point vibrational energy (Hartree): 0.159599
Internal energy at 0 K (Hartree): -422.954825
Internal energy at 298.15 K (Hartree): -422.946864
Enthalpy at 298.15 K (Hartree): -422.94592
Free energy at 298.15 K (Hartree): -422.988138
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1816.9730172971
Atomization energy at 298.15 K (kcal/mol): -1828.864312847
Atomization enthalpy at 298.15 K (kcal/mol): -1839.533220865
Atomization free energy at 298.15 K (kcal/mol): -1688.366302765