Molecule SMILES: C1CC2(C1)COCO2
Rotational constants A, B, C (GHz): 4.55335, 1.61482, 1.51361
Dipole moment mu (Debye): 1.136
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 902.4504
Zero-point vibrational energy (Hartree): 0.155162
Internal energy at 0 K (Hartree): -384.930212
Internal energy at 298.15 K (Hartree): -384.923067
Enthalpy at 298.15 K (Hartree): -384.922123
Free energy at 298.15 K (Hartree): -384.962
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1705.376189228
Atomization energy at 298.15 K (kcal/mol): -1716.8903518691
Atomization enthalpy at 298.15 K (kcal/mol): -1726.966891391
Atomization free energy at 298.15 K (kcal/mol): -1584.939641876