Molecule SMILES: CC1(CC1)C1CCOC1
Rotational constants A, B, C (GHz): 3.23686, 1.0357, 1.00753
Dipole moment mu (Debye): 1.6902
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1333.9993
Zero-point vibrational energy (Hartree): 0.206571
Internal energy at 0 K (Hartree): -388.285091
Internal energy at 298.15 K (Hartree): -388.275796
Enthalpy at 298.15 K (Hartree): -388.274851
Free energy at 298.15 K (Hartree): -388.320332
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -2160.2085176261
Atomization energy at 298.15 K (kcal/mol): -2174.8175546551
Atomization enthalpy at 298.15 K (kcal/mol): -2187.857819184
Atomization free energy at 298.15 K (kcal/mol): -2006.3257405741