Molecule SMILES: CC1(C)OCC2CCC12
Rotational constants A, B, C (GHz): 2.60811, 1.54864, 1.29522
Dipole moment mu (Debye): 1.3757
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1119.9093
Zero-point vibrational energy (Hartree): 0.206492
Internal energy at 0 K (Hartree): -388.298404
Internal energy at 298.15 K (Hartree): -388.289602
Enthalpy at 298.15 K (Hartree): -388.288658
Free energy at 298.15 K (Hartree): -388.331498
Heat capacity at 298.15 K (cal/mol K): 34.994
Atomization energy at 0 K (kcal/mol): -2168.5625449431
Atomization energy at 298.15 K (kcal/mol): -2183.480943909
Atomization enthalpy at 298.15 K (kcal/mol): -2196.521835947
Atomization free energy at 298.15 K (kcal/mol): -2013.332506068