Molecule SMILES: CCC1CC(C)C(=O)C1
Rotational constants A, B, C (GHz): 3.15869, 0.96806, 0.78205
Dipole moment mu (Debye): 2.8151
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1536.7834
Zero-point vibrational energy (Hartree): 0.205073
Internal energy at 0 K (Hartree): -388.342677
Internal energy at 298.15 K (Hartree): -388.332827
Enthalpy at 298.15 K (Hartree): -388.331883
Free energy at 298.15 K (Hartree): -388.377616
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2196.3442509
Atomization energy at 298.15 K (kcal/mol): -2210.6050204341
Atomization enthalpy at 298.15 K (kcal/mol): -2223.645912472
Atomization free energy at 298.15 K (kcal/mol): -2042.2719661301