Molecule SMILES: CC1C2OC3C2CC13C
Rotational constants A, B, C (GHz): 2.19882, 2.12063, 1.51809
Dipole moment mu (Debye): 1.5856
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 988.2164
Zero-point vibrational energy (Hartree): 0.183561
Internal energy at 0 K (Hartree): -387.058254
Internal energy at 298.15 K (Hartree): -387.050507
Enthalpy at 298.15 K (Hartree): -387.049563
Free energy at 298.15 K (Hartree): -387.089795
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -2018.208878507
Atomization energy at 298.15 K (kcal/mol): -2032.01219398
Atomization enthalpy at 298.15 K (kcal/mol): -2043.867094008
Atomization free energy at 298.15 K (kcal/mol): -1875.375279927