Molecule SMILES: NC1=C2CCN2C(=O)O1
Rotational constants A, B, C (GHz): 2.21002, 2.00802, 1.0798
Dipole moment mu (Debye): 5.2371
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1054.4703
Zero-point vibrational energy (Hartree): 0.114042
Internal energy at 0 K (Hartree): -453.953758
Internal energy at 298.15 K (Hartree): -453.945914
Enthalpy at 298.15 K (Hartree): -453.94497
Free energy at 298.15 K (Hartree): -453.98662
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1519.43774242
Atomization energy at 298.15 K (kcal/mol): -1527.8469905291
Atomization enthalpy at 298.15 K (kcal/mol): -1536.143914527
Atomization free energy at 298.15 K (kcal/mol): -1416.673731035