Molecule SMILES: OC1CCC11CN1C=O
Rotational constants A, B, C (GHz): 3.49818, 1.06558, 0.92366
Dipole moment mu (Debye): 4.6138
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1274.1025
Zero-point vibrational energy (Hartree): 0.146328
Internal energy at 0 K (Hartree): -439.061641
Internal energy at 298.15 K (Hartree): -439.052748
Enthalpy at 298.15 K (Hartree): -439.051804
Free energy at 298.15 K (Hartree): -439.095548
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1735.3968472971
Atomization energy at 298.15 K (kcal/mol): -1745.8141242061
Atomization enthalpy at 298.15 K (kcal/mol): -1755.890036219
Atomization free energy at 298.15 K (kcal/mol): -1613.5402470781