Molecule SMILES: C1CCC(C1)CNC=O
Rotational constants A, B, C (GHz): 4.14043, 0.75409, 0.69305
Dipole moment mu (Debye): 3.7262
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1672.0089
Zero-point vibrational energy (Hartree): 0.196037
Internal energy at 0 K (Hartree): -404.395861
Internal energy at 298.15 K (Hartree): -404.386307
Enthalpy at 298.15 K (Hartree): -404.385363
Free energy at 298.15 K (Hartree): -404.43293
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -2081.113518212
Atomization energy at 298.15 K (kcal/mol): -2094.670850157
Atomization enthalpy at 298.15 K (kcal/mol): -2107.11874619
Atomization free energy at 298.15 K (kcal/mol): -1934.755201579