Molecule SMILES: CN1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 3.18811, 2.13512, 1.77412
Dipole moment mu (Debye): 3.8203
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 800.1311
Zero-point vibrational energy (Hartree): 0.13232
Internal energy at 0 K (Hartree): -379.929445
Internal energy at 298.15 K (Hartree): -379.922351
Enthalpy at 298.15 K (Hartree): -379.921407
Free energy at 298.15 K (Hartree): -379.96062
Heat capacity at 298.15 K (cal/mol K): 26.828
Atomization energy at 0 K (kcal/mol): -1544.3623999
Atomization energy at 298.15 K (kcal/mol): -1554.130832503
Atomization enthalpy at 298.15 K (kcal/mol): -1563.021380015
Atomization free energy at 298.15 K (kcal/mol): -1436.551961137