Molecule SMILES: CN1CC2(C1)C(=O)CN2
Rotational constants A, B, C (GHz): 3.42869, 1.15473, 1.00915
Dipole moment mu (Debye): 3.0713
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1240.2276
Zero-point vibrational energy (Hartree): 0.158573
Internal energy at 0 K (Hartree): -419.168944
Internal energy at 298.15 K (Hartree): -419.160272
Enthalpy at 298.15 K (Hartree): -419.159327
Free energy at 298.15 K (Hartree): -419.202503
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1790.459507029
Atomization energy at 298.15 K (kcal/mol): -1801.9040161711
Atomization enthalpy at 298.15 K (kcal/mol): -1812.57229668
Atomization free energy at 298.15 K (kcal/mol): -1661.646969545