Molecule SMILES: CC(CO)C1(C)CC1
Rotational constants A, B, C (GHz): 3.16949, 1.37958, 1.16846
Dipole moment mu (Debye): 1.2793
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1136.6374
Zero-point vibrational energy (Hartree): 0.19874
Internal energy at 0 K (Hartree): -350.191268
Internal energy at 298.15 K (Hartree): -350.181637
Enthalpy at 298.15 K (Hartree): -350.180693
Free energy at 298.15 K (Hartree): -350.225183
Heat capacity at 298.15 K (cal/mol K): 36.206
Atomization energy at 0 K (kcal/mol): -2005.181791667
Atomization energy at 298.15 K (kcal/mol): -2018.6908054191
Atomization enthalpy at 298.15 K (kcal/mol): -2031.139328961
Atomization free energy at 298.15 K (kcal/mol): -1859.594056086