Molecule SMILES: CC1CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.65315, 2.19518, 1.38831
Dipole moment mu (Debye): 4.2409
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 918.2433
Zero-point vibrational energy (Hartree): 0.141365
Internal energy at 0 K (Hartree): -363.843748
Internal energy at 298.15 K (Hartree): -363.835901
Enthalpy at 298.15 K (Hartree): -363.834957
Free energy at 298.15 K (Hartree): -363.87606
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -1639.1909324711
Atomization energy at 298.15 K (kcal/mol): -1649.37603105
Atomization enthalpy at 298.15 K (kcal/mol): -1658.859574567
Atomization free energy at 298.15 K (kcal/mol): -1525.716597474