Molecule SMILES: CC1CC23CC4C2OC134
Rotational constants A, B, C (GHz): 2.952, 1.73482, 1.54715
Dipole moment mu (Debye): 1.8598
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 955.4986
Zero-point vibrational energy (Hartree): 0.158729
Internal energy at 0 K (Hartree): -385.734883
Internal energy at 298.15 K (Hartree): -385.727586
Enthalpy at 298.15 K (Hartree): -385.726642
Free energy at 298.15 K (Hartree): -385.766101
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1815.6332855821
Atomization energy at 298.15 K (kcal/mol): -1827.9418746171
Atomization enthalpy at 298.15 K (kcal/mol): -1838.610782635
Atomization free energy at 298.15 K (kcal/mol): -1685.9679633671