Molecule SMILES: OC1CC2CC3OC3C12
Rotational constants A, B, C (GHz): 2.77818, 1.79188, 1.40344
Dipole moment mu (Debye): 2.8526
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 967.495
Zero-point vibrational energy (Hartree): 0.161635
Internal energy at 0 K (Hartree): -423.008646
Internal energy at 298.15 K (Hartree): -423.001543
Enthalpy at 298.15 K (Hartree): -423.000599
Free energy at 298.15 K (Hartree): -423.039945
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1850.7461791861
Atomization energy at 298.15 K (kcal/mol): -1863.1758774581
Atomization enthalpy at 298.15 K (kcal/mol): -1873.8447854761
Atomization free energy at 298.15 K (kcal/mol): -1720.8756615281