Molecule SMILES: NC(=O)CC1(CO)CN1
Rotational constants A, B, C (GHz): 2.17136, 1.47222, 1.04644
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1180.9762
Zero-point vibrational energy (Hartree): 0.160052
Internal energy at 0 K (Hartree): -456.349601
Internal energy at 298.15 K (Hartree): -456.340284
Enthalpy at 298.15 K (Hartree): -456.33934
Free energy at 298.15 K (Hartree): -456.384334
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1767.1475476791
Atomization energy at 298.15 K (kcal/mol): -1778.1866860071
Atomization enthalpy at 298.15 K (kcal/mol): -1788.855594025
Atomization free energy at 298.15 K (kcal/mol): -1638.8156820891