Molecule SMILES: CC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.43477, 2.04426, 1.92262
Dipole moment mu (Debye): 1.5207
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 783.5634
Zero-point vibrational energy (Hartree): 0.155938
Internal energy at 0 K (Hartree): -347.764944
Internal energy at 298.15 K (Hartree): -347.758728
Enthalpy at 298.15 K (Hartree): -347.757783
Free energy at 298.15 K (Hartree): -347.794895
Heat capacity at 298.15 K (cal/mol K): 25.802
Atomization energy at 0 K (kcal/mol): -1738.3448845791
Atomization energy at 298.15 K (kcal/mol): -1750.4426305901
Atomization enthalpy at 298.15 K (kcal/mol): -1760.518542603
Atomization free energy at 298.15 K (kcal/mol): -1617.011626866