Molecule SMILES: C1C2COC11CCCC21
Rotational constants A, B, C (GHz): 3.25398, 1.65043, 1.40129
Dipole moment mu (Debye): 1.5251
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1003.5101
Zero-point vibrational energy (Hartree): 0.186423
Internal energy at 0 K (Hartree): -387.072641
Internal energy at 298.15 K (Hartree): -387.065735
Enthalpy at 298.15 K (Hartree): -387.064791
Free energy at 298.15 K (Hartree): -387.103646
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -2027.23685049
Atomization energy at 298.15 K (kcal/mol): -2041.567901032
Atomization enthalpy at 298.15 K (kcal/mol): -2053.42280106
Atomization free energy at 298.15 K (kcal/mol): -1884.066907086