Molecule SMILES: CC1(C)OC2CC12
Rotational constants A, B, C (GHz): 4.47052, 2.54749, 2.25487
Dipole moment mu (Debye): 1.5845
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 684.2127
Zero-point vibrational energy (Hartree): 0.14714
Internal energy at 0 K (Hartree): -309.685148
Internal energy at 298.15 K (Hartree): -309.678177
Enthalpy at 298.15 K (Hartree): -309.677232
Free energy at 298.15 K (Hartree): -309.715353
Heat capacity at 298.15 K (cal/mol K): 27.226
Atomization energy at 0 K (kcal/mol): -1592.1202273631
Atomization energy at 298.15 K (kcal/mol): -1602.855023826
Atomization enthalpy at 298.15 K (kcal/mol): -1612.338567343
Atomization free energy at 298.15 K (kcal/mol): -1480.073475341