Molecule SMILES: NC(=O)C1CCC11CN1
Rotational constants A, B, C (GHz): 2.47813, 1.50542, 1.06362
Dipole moment mu (Debye): 4.23
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1151.6905
Zero-point vibrational energy (Hartree): 0.159991
Internal energy at 0 K (Hartree): -419.204173
Internal energy at 298.15 K (Hartree): -419.195264
Enthalpy at 298.15 K (Hartree): -419.19432
Free energy at 298.15 K (Hartree): -419.238157
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1812.5660215901
Atomization energy at 298.15 K (kcal/mol): -1823.861811099
Atomization enthalpy at 298.15 K (kcal/mol): -1834.530719117
Atomization free energy at 298.15 K (kcal/mol): -1684.020175431