Molecule SMILES: C1CC11C2CC1COC2
Rotational constants A, B, C (GHz): 2.88891, 1.49692, 1.48069
Dipole moment mu (Debye): 1.3251
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1029.2003
Zero-point vibrational energy (Hartree): 0.185164
Internal energy at 0 K (Hartree): -387.061782
Internal energy at 298.15 K (Hartree): -387.054357
Enthalpy at 298.15 K (Hartree): -387.053412
Free energy at 298.15 K (Hartree): -387.093256
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -2020.4227302591
Atomization energy at 298.15 K (kcal/mol): -2034.4281036301
Atomization enthalpy at 298.15 K (kcal/mol): -2046.282376149
Atomization free energy at 298.15 K (kcal/mol): -1877.5470885761