Molecule SMILES: CC1OC11CC2CC12
Rotational constants A, B, C (GHz): 4.46083, 1.50856, 1.48519
Dipole moment mu (Debye): 1.6575
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 943.2344
Zero-point vibrational energy (Hartree): 0.153248
Internal energy at 0 K (Hartree): -347.758708
Internal energy at 298.15 K (Hartree): -347.751299
Enthalpy at 298.15 K (Hartree): -347.750355
Free energy at 298.15 K (Hartree): -347.790135
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1734.431738455
Atomization energy at 298.15 K (kcal/mol): -1745.780866229
Atomization enthalpy at 298.15 K (kcal/mol): -1755.857405751
Atomization free energy at 298.15 K (kcal/mol): -1614.024684026