Molecule SMILES: C1CC2(C1)C1CC2OC1
Rotational constants A, B, C (GHz): 3.27179, 1.49077, 1.32584
Dipole moment mu (Debye): 1.6128
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1053.5564
Zero-point vibrational energy (Hartree): 0.184949
Internal energy at 0 K (Hartree): -387.056505
Internal energy at 298.15 K (Hartree): -387.049151
Enthalpy at 298.15 K (Hartree): -387.048207
Free energy at 298.15 K (Hartree): -387.088163
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -2017.1113652661
Atomization energy at 298.15 K (kcal/mol): -2031.1612917761
Atomization enthalpy at 298.15 K (kcal/mol): -2043.016191804
Atomization free energy at 298.15 K (kcal/mol): -1874.3511852391