Molecule SMILES: CC1OC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.29912, 1.83402, 1.24448
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1083.2172
Zero-point vibrational energy (Hartree): 0.183067
Internal energy at 0 K (Hartree): -387.066792
Internal energy at 298.15 K (Hartree): -387.058668
Enthalpy at 298.15 K (Hartree): -387.057724
Free energy at 298.15 K (Hartree): -387.099157
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -2023.5665503491
Atomization energy at 298.15 K (kcal/mol): -2037.133294929
Atomization enthalpy at 298.15 K (kcal/mol): -2048.988194957
Atomization free energy at 298.15 K (kcal/mol): -1881.250019185