Molecule SMILES: NC(=O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.58007, 2.17936, 1.36242
Dipole moment mu (Debye): 1.7009
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 902.8706
Zero-point vibrational energy (Hartree): 0.131676
Internal energy at 0 K (Hartree): -417.065275
Internal energy at 298.15 K (Hartree): -417.057281
Enthalpy at 298.15 K (Hartree): -417.056337
Free energy at 298.15 K (Hartree): -417.097728
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1492.921094607
Atomization energy at 298.15 K (kcal/mol): -1502.124141601
Atomization enthalpy at 298.15 K (kcal/mol): -1511.014689113
Atomization free energy at 298.15 K (kcal/mol): -1385.656588674