Molecule SMILES: C1OC11CCCCOC1
Rotational constants A, B, C (GHz): 2.50958, 1.54587, 1.16713
Dipole moment mu (Debye): 2.3546
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1130.5338
Zero-point vibrational energy (Hartree): 0.184165
Internal energy at 0 K (Hartree): -424.206322
Internal energy at 298.15 K (Hartree): -424.19797
Enthalpy at 298.15 K (Hartree): -424.197026
Free energy at 298.15 K (Hartree): -424.239517
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1974.4470283561
Atomization energy at 298.15 K (kcal/mol): -1987.870073375
Atomization enthalpy at 298.15 K (kcal/mol): -1999.724973403
Atomization free energy at 298.15 K (kcal/mol): -1832.3953059901