Molecule SMILES: CC1C2C3OCC2(C)C13
Rotational constants A, B, C (GHz): 2.74037, 1.66741, 1.20899
Dipole moment mu (Debye): 1.6607
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1096.783
Zero-point vibrational energy (Hartree): 0.183295
Internal energy at 0 K (Hartree): -387.054084
Internal energy at 298.15 K (Hartree): -387.046091
Enthalpy at 298.15 K (Hartree): -387.045147
Free energy at 298.15 K (Hartree): -387.086008
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -2015.592165977
Atomization energy at 298.15 K (kcal/mol): -2029.241114236
Atomization enthalpy at 298.15 K (kcal/mol): -2041.096014264
Atomization free energy at 298.15 K (kcal/mol): -1872.998903344