Molecule SMILES: CC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.53097, 2.23509, 2.05182
Dipole moment mu (Debye): 1.6928
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 769.1526
Zero-point vibrational energy (Hartree): 0.155761
Internal energy at 0 K (Hartree): -347.77349
Internal energy at 298.15 K (Hartree): -347.767075
Enthalpy at 298.15 K (Hartree): -347.766131
Free energy at 298.15 K (Hartree): -347.803672
Heat capacity at 298.15 K (cal/mol K): 26.346
Atomization energy at 0 K (kcal/mol): -1743.707576493
Atomization energy at 298.15 K (kcal/mol): -1755.680448213
Atomization enthalpy at 298.15 K (kcal/mol): -1765.756987735
Atomization free energy at 298.15 K (kcal/mol): -1622.5192733591