Molecule SMILES: CC1CC(CO)C1(C)C
Rotational constants A, B, C (GHz): 2.31513, 1.117, 0.94786
Dipole moment mu (Debye): 1.2898
Isotropic polarizability alpha (Bohr^3): 88.92
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1418.8777
Zero-point vibrational energy (Hartree): 0.22691
Internal energy at 0 K (Hartree): -389.487558
Internal energy at 298.15 K (Hartree): -389.476717
Enthalpy at 298.15 K (Hartree): -389.475772
Free energy at 298.15 K (Hartree): -389.522759
Heat capacity at 298.15 K (cal/mol K): 41.091
Atomization energy at 0 K (kcal/mol): -2286.915762415
Atomization energy at 298.15 K (kcal/mol): -2302.3317760181
Atomization enthalpy at 298.15 K (kcal/mol): -2316.558032557
Atomization free energy at 298.15 K (kcal/mol): -2119.6369232311