Molecule SMILES: CC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 3.37192, 2.12214, 1.94492
Dipole moment mu (Debye): 1.3235
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 800.615
Zero-point vibrational energy (Hartree): 0.155243
Internal energy at 0 K (Hartree): -347.762644
Internal energy at 298.15 K (Hartree): -347.755883
Enthalpy at 298.15 K (Hartree): -347.754938
Free energy at 298.15 K (Hartree): -347.793192
Heat capacity at 298.15 K (cal/mol K): 27.349
Atomization energy at 0 K (kcal/mol): -1736.9016138791
Atomization energy at 298.15 K (kcal/mol): -1748.657367485
Atomization enthalpy at 298.15 K (kcal/mol): -1758.733279498
Atomization free energy at 298.15 K (kcal/mol): -1615.942979039