Molecule SMILES: CC1N=C(CO)N2CC12
Rotational constants A, B, C (GHz): 2.83222, 1.328, 1.01559
Dipole moment mu (Debye): 3.3254
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1206.7569
Zero-point vibrational energy (Hartree): 0.159868
Internal energy at 0 K (Hartree): -419.193898
Internal energy at 298.15 K (Hartree): -419.185331
Enthalpy at 298.15 K (Hartree): -419.184387
Free energy at 298.15 K (Hartree): -419.227078
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1806.118366615
Atomization energy at 298.15 K (kcal/mol): -1817.6287642021
Atomization enthalpy at 298.15 K (kcal/mol): -1828.29767222
Atomization free energy at 298.15 K (kcal/mol): -1677.06800322