Molecule SMILES: CN1CC2NC(=O)CC12
Rotational constants A, B, C (GHz): 3.47204, 1.25507, 1.07494
Dipole moment mu (Debye): 4.2164
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1164.8167
Zero-point vibrational energy (Hartree): 0.160993
Internal energy at 0 K (Hartree): -419.231935
Internal energy at 298.15 K (Hartree): -419.223885
Enthalpy at 298.15 K (Hartree): -419.222941
Free energy at 298.15 K (Hartree): -419.264698
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1829.986926448
Atomization energy at 298.15 K (kcal/mol): -1841.821746188
Atomization enthalpy at 298.15 K (kcal/mol): -1852.490654206
Atomization free energy at 298.15 K (kcal/mol): -1700.6748918