Molecule SMILES: CC12CC3(C)OCC1C23
Rotational constants A, B, C (GHz): 2.75351, 1.65642, 1.28849
Dipole moment mu (Debye): 1.5909
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1075.3072
Zero-point vibrational energy (Hartree): 0.182845
Internal energy at 0 K (Hartree): -387.079397
Internal energy at 298.15 K (Hartree): -387.071247
Enthalpy at 298.15 K (Hartree): -387.070303
Free energy at 298.15 K (Hartree): -387.111327
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -2031.476301294
Atomization energy at 298.15 K (kcal/mol): -2045.0267306401
Atomization enthalpy at 298.15 K (kcal/mol): -2056.881630668
Atomization free energy at 298.15 K (kcal/mol): -1888.8868037151