Molecule SMILES: CCOC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.25136, 1.01462, 0.97626
Dipole moment mu (Debye): 1.0136
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1324.7516
Zero-point vibrational energy (Hartree): 0.182985
Internal energy at 0 K (Hartree): -387.03599
Internal energy at 298.15 K (Hartree): -387.027688
Enthalpy at 298.15 K (Hartree): -387.026743
Free energy at 298.15 K (Hartree): -387.069505
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -2004.2380181311
Atomization energy at 298.15 K (kcal/mol): -2017.693066109
Atomization enthalpy at 298.15 K (kcal/mol): -2029.547338628
Atomization free energy at 298.15 K (kcal/mol): -1862.643122317