Molecule SMILES: OCC1CCC2CC12
Rotational constants A, B, C (GHz): 4.04308, 1.48433, 1.23473
Dipole moment mu (Debye): 1.1769
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1028.1119
Zero-point vibrational energy (Hartree): 0.17907
Internal energy at 0 K (Hartree): -349.002431
Internal energy at 298.15 K (Hartree): -348.994726
Enthalpy at 298.15 K (Hartree): -348.993781
Free energy at 298.15 K (Hartree): -349.034342
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1887.027494548
Atomization energy at 298.15 K (kcal/mol): -1899.967985146
Atomization enthalpy at 298.15 K (kcal/mol): -1911.229889169
Atomization free energy at 298.15 K (kcal/mol): -1753.553192703