Molecule SMILES: C1C2CCC11CCOC21
Rotational constants A, B, C (GHz): 3.29154, 1.64892, 1.40873
Dipole moment mu (Debye): 1.5038
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 999.7978
Zero-point vibrational energy (Hartree): 0.186591
Internal energy at 0 K (Hartree): -387.079708
Internal energy at 298.15 K (Hartree): -387.07271
Enthalpy at 298.15 K (Hartree): -387.071766
Free energy at 298.15 K (Hartree): -387.111071
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -2031.671456593
Atomization energy at 298.15 K (kcal/mol): -2045.9447763071
Atomization enthalpy at 298.15 K (kcal/mol): -2057.799676335
Atomization free energy at 298.15 K (kcal/mol): -1888.7261614111