Molecule SMILES: OC(C1CO1)C1CCO1
Rotational constants A, B, C (GHz): 3.77514, 1.01005, 0.88081
Dipole moment mu (Debye): 1.0491
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1339.0986
Zero-point vibrational energy (Hartree): 0.1588
Internal energy at 0 K (Hartree): -460.112815
Internal energy at 298.15 K (Hartree): -460.104046
Enthalpy at 298.15 K (Hartree): -460.103102
Free energy at 298.15 K (Hartree): -460.147192
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1779.4373114441
Atomization energy at 298.15 K (kcal/mol): -1790.820952213
Atomization enthalpy at 298.15 K (kcal/mol): -1801.489860231
Atomization free energy at 298.15 K (kcal/mol): -1651.2422428161