Molecule SMILES: NC(=O)C12CN1CCC2
Rotational constants A, B, C (GHz): 3.13546, 1.36819, 1.13051
Dipole moment mu (Debye): 2.9794
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1120.8859
Zero-point vibrational energy (Hartree): 0.161634
Internal energy at 0 K (Hartree): -419.23419
Internal energy at 298.15 K (Hartree): -419.226072
Enthalpy at 298.15 K (Hartree): -419.225127
Free energy at 298.15 K (Hartree): -419.26682
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1831.401959243
Atomization energy at 298.15 K (kcal/mol): -1843.194108371
Atomization enthalpy at 298.15 K (kcal/mol): -1853.86238888
Atomization free energy at 298.15 K (kcal/mol): -1702.006465898