Molecule SMILES: CC1CC11CC(C)C1=O
Rotational constants A, B, C (GHz): 2.64294, 1.2037, 1.015
Dipole moment mu (Debye): 2.8339
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1298.2712
Zero-point vibrational energy (Hartree): 0.180926
Internal energy at 0 K (Hartree): -387.100496
Internal energy at 298.15 K (Hartree): -387.090901
Enthalpy at 298.15 K (Hartree): -387.089957
Free energy at 298.15 K (Hartree): -387.13517
Heat capacity at 298.15 K (cal/mol K): 35.524
Atomization energy at 0 K (kcal/mol): -2044.7161136851
Atomization energy at 298.15 K (kcal/mol): -2057.3597925261
Atomization enthalpy at 298.15 K (kcal/mol): -2069.214692554
Atomization free energy at 298.15 K (kcal/mol): -1903.8485008021