Molecule SMILES: CN(C=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.12304, 1.16202, 1.03583
Dipole moment mu (Debye): 5.4144
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1219.8387
Zero-point vibrational energy (Hartree): 0.159851
Internal energy at 0 K (Hartree): -419.175644
Internal energy at 298.15 K (Hartree): -419.166909
Enthalpy at 298.15 K (Hartree): -419.165965
Free energy at 298.15 K (Hartree): -419.210148
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1794.663817329
Atomization energy at 298.15 K (kcal/mol): -1806.068793404
Atomization enthalpy at 298.15 K (kcal/mol): -1816.737701422
Atomization free energy at 298.15 K (kcal/mol): -1666.44427585