Molecule SMILES: CC1CC2CC1COC2
Rotational constants A, B, C (GHz): 2.29217, 1.74627, 1.54752
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1038.212
Zero-point vibrational energy (Hartree): 0.210051
Internal energy at 0 K (Hartree): -388.316482
Internal energy at 298.15 K (Hartree): -388.308813
Enthalpy at 298.15 K (Hartree): -388.307869
Free energy at 298.15 K (Hartree): -388.348078
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -2179.9066526451
Atomization energy at 298.15 K (kcal/mol): -2195.5360193081
Atomization enthalpy at 298.15 K (kcal/mol): -2208.576911346
Atomization free energy at 298.15 K (kcal/mol): -2023.7366052881