Molecule SMILES: CC12CC3(C1)OCCC23
Rotational constants A, B, C (GHz): 3.3899, 1.44289, 1.2415
Dipole moment mu (Debye): 1.6121
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1093.4671
Zero-point vibrational energy (Hartree): 0.184047
Internal energy at 0 K (Hartree): -387.028918
Internal energy at 298.15 K (Hartree): -387.021172
Enthalpy at 298.15 K (Hartree): -387.020228
Free energy at 298.15 K (Hartree): -387.060906
Heat capacity at 298.15 K (cal/mol K): 31.645
Atomization energy at 0 K (kcal/mol): -1999.800274483
Atomization energy at 298.15 K (kcal/mol): -2013.604217465
Atomization enthalpy at 298.15 K (kcal/mol): -2025.459117493
Atomization free energy at 298.15 K (kcal/mol): -1857.247172426