Molecule SMILES: NC(=O)CN1C2CCC12
Rotational constants A, B, C (GHz): 3.82422, 0.98101, 0.91166
Dipole moment mu (Debye): 3.8566
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1327.1179
Zero-point vibrational energy (Hartree): 0.159829
Internal energy at 0 K (Hartree): -419.192339
Internal energy at 298.15 K (Hartree): -419.183675
Enthalpy at 298.15 K (Hartree): -419.18273
Free energy at 298.15 K (Hartree): -419.226796
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1805.140080084
Atomization energy at 298.15 K (kcal/mol): -1816.589609298
Atomization enthalpy at 298.15 K (kcal/mol): -1827.257889807
Atomization free energy at 298.15 K (kcal/mol): -1676.891045682