Molecule SMILES: OC12CC3(C1)OCC3C2
Rotational constants A, B, C (GHz): 3.72369, 1.43421, 1.29218
Dipole moment mu (Debye): 2.4222
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1015.622
Zero-point vibrational energy (Hartree): 0.160871
Internal energy at 0 K (Hartree): -422.95897
Internal energy at 298.15 K (Hartree): -422.951871
Enthalpy at 298.15 K (Hartree): -422.950927
Free energy at 298.15 K (Hartree): -422.989852
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1819.5740421021
Atomization energy at 298.15 K (kcal/mol): -1832.00625041
Atomization enthalpy at 298.15 K (kcal/mol): -1842.675158428
Atomization free energy at 298.15 K (kcal/mol): -1689.441853191