Molecule SMILES: CC1(CC2(CC2)CO1)C
Rotational constants A, B, C (GHz): 3.06952, 1.19981, 1.14442
Dipole moment mu (Debye): 1.4282
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1236.6931
Zero-point vibrational energy (Hartree): 0.205038
Internal energy at 0 K (Hartree): -388.295675
Internal energy at 298.15 K (Hartree): -388.286332
Enthalpy at 298.15 K (Hartree): -388.285388
Free energy at 298.15 K (Hartree): -388.329688
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -2166.8500728821
Atomization energy at 298.15 K (kcal/mol): -2181.4289894791
Atomization enthalpy at 298.15 K (kcal/mol): -2194.469881517
Atomization free energy at 298.15 K (kcal/mol): -2012.196714778