Molecule SMILES: OC1CC2OCCCC12
Rotational constants A, B, C (GHz): 2.47546, 1.64623, 1.42243
Dipole moment mu (Debye): 2.0014
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1036.0308
Zero-point vibrational energy (Hartree): 0.185324
Internal energy at 0 K (Hartree): -424.222159
Internal energy at 298.15 K (Hartree): -424.214438
Enthalpy at 298.15 K (Hartree): -424.213494
Free energy at 298.15 K (Hartree): -424.25399
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1984.384888389
Atomization energy at 298.15 K (kcal/mol): -1998.203891587
Atomization enthalpy at 298.15 K (kcal/mol): -2010.0587916151
Atomization free energy at 298.15 K (kcal/mol): -1841.477243747