Molecule SMILES: CC12OC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.74393, 2.42859, 1.76679
Dipole moment mu (Debye): 1.8148
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 839.3904
Zero-point vibrational energy (Hartree): 0.152558
Internal energy at 0 K (Hartree): -347.763181
Internal energy at 298.15 K (Hartree): -347.755511
Enthalpy at 298.15 K (Hartree): -347.754566
Free energy at 298.15 K (Hartree): -347.79454
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1737.238586212
Atomization energy at 298.15 K (kcal/mol): -1748.423934137
Atomization enthalpy at 298.15 K (kcal/mol): -1758.49984615
Atomization free energy at 298.15 K (kcal/mol): -1616.788861171