Molecule SMILES: CCC1CC11OCC1C
Rotational constants A, B, C (GHz): 2.95123, 1.00679, 0.93234
Dipole moment mu (Debye): 1.6603
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1436.4479
Zero-point vibrational energy (Hartree): 0.204285
Internal energy at 0 K (Hartree): -388.266622
Internal energy at 298.15 K (Hartree): -388.256681
Enthalpy at 298.15 K (Hartree): -388.255737
Free energy at 298.15 K (Hartree): -388.301834
Heat capacity at 298.15 K (cal/mol K): 36.916
Atomization energy at 0 K (kcal/mol): -2148.619053905
Atomization energy at 298.15 K (kcal/mol): -2162.8227201201
Atomization enthalpy at 298.15 K (kcal/mol): -2175.863612158
Atomization free energy at 298.15 K (kcal/mol): -1994.718079092