Molecule SMILES: CC1CCC(C)(C)O1
Rotational constants A, B, C (GHz): 3.30111, 1.5345, 1.42513
Dipole moment mu (Debye): 1.2811
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1044.8981
Zero-point vibrational energy (Hartree): 0.199287
Internal energy at 0 K (Hartree): -350.235737
Internal energy at 298.15 K (Hartree): -350.226717
Enthalpy at 298.15 K (Hartree): -350.225773
Free energy at 298.15 K (Hartree): -350.269192
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -2033.086489388
Atomization energy at 298.15 K (kcal/mol): -2046.9789111391
Atomization enthalpy at 298.15 K (kcal/mol): -2059.427434681
Atomization free energy at 298.15 K (kcal/mol): -1887.210099667