Molecule SMILES: CN1CC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.46213, 1.70551, 1.12326
Dipole moment mu (Debye): 3.8521
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1104.4574
Zero-point vibrational energy (Hartree): 0.161522
Internal energy at 0 K (Hartree): -419.223364
Internal energy at 298.15 K (Hartree): -419.215236
Enthalpy at 298.15 K (Hartree): -419.214291
Free energy at 298.15 K (Hartree): -419.256246
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1824.608546809
Atomization energy at 298.15 K (kcal/mol): -1836.394420847
Atomization enthalpy at 298.15 K (kcal/mol): -1847.062701356
Atomization free energy at 298.15 K (kcal/mol): -1695.371185732