Molecule SMILES: OCC1CC2CCC12
Rotational constants A, B, C (GHz): 4.35138, 1.36628, 1.22989
Dipole moment mu (Debye): 1.2576
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1051.533
Zero-point vibrational energy (Hartree): 0.178037
Internal energy at 0 K (Hartree): -348.969384
Internal energy at 298.15 K (Hartree): -348.961447
Enthalpy at 298.15 K (Hartree): -348.960502
Free energy at 298.15 K (Hartree): -349.002088
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1866.290204625
Atomization energy at 298.15 K (kcal/mol): -1879.085113135
Atomization enthalpy at 298.15 K (kcal/mol): -1890.347017158
Atomization free energy at 298.15 K (kcal/mol): -1733.313517417