Molecule SMILES: C1C23CCCC12COC3
Rotational constants A, B, C (GHz): 3.11784, 1.59927, 1.36048
Dipole moment mu (Debye): 1.7402
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1026.344
Zero-point vibrational energy (Hartree): 0.18633
Internal energy at 0 K (Hartree): -387.098772
Internal energy at 298.15 K (Hartree): -387.091602
Enthalpy at 298.15 K (Hartree): -387.090658
Free energy at 298.15 K (Hartree): -387.12986
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -2043.6342881691
Atomization energy at 298.15 K (kcal/mol): -2057.7996763351
Atomization enthalpy at 298.15 K (kcal/mol): -2069.654576363
Atomization free energy at 298.15 K (kcal/mol): -1900.5164280121