Molecule SMILES: CCC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 3.43225, 1.13096, 1.03824
Dipole moment mu (Debye): 1.4646
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1274.4506
Zero-point vibrational energy (Hartree): 0.181574
Internal energy at 0 K (Hartree): -387.032425
Internal energy at 298.15 K (Hartree): -387.023705
Enthalpy at 298.15 K (Hartree): -387.022761
Free energy at 298.15 K (Hartree): -387.065964
Heat capacity at 298.15 K (cal/mol K): 33.846
Atomization energy at 0 K (kcal/mol): -2002.000948546
Atomization energy at 298.15 K (kcal/mol): -2015.1936977621
Atomization enthalpy at 298.15 K (kcal/mol): -2027.04859779
Atomization free energy at 298.15 K (kcal/mol): -1860.4211129481