Molecule SMILES: OC1COCC11CCO1
Rotational constants A, B, C (GHz): 2.57157, 1.56287, 1.17458
Dipole moment mu (Debye): 1.8173
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1087.9505
Zero-point vibrational energy (Hartree): 0.159555
Internal energy at 0 K (Hartree): -460.137635
Internal energy at 298.15 K (Hartree): -460.129163
Enthalpy at 298.15 K (Hartree): -460.128219
Free energy at 298.15 K (Hartree): -460.171583
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1795.0120848241
Atomization energy at 298.15 K (kcal/mol): -1806.582095766
Atomization enthalpy at 298.15 K (kcal/mol): -1817.251003784
Atomization free energy at 298.15 K (kcal/mol): -1666.547814835