Molecule SMILES: CN1CC2(C1)NC2C=O
Rotational constants A, B, C (GHz): 3.81257, 0.90708, 0.83536
Dipole moment mu (Debye): 3.6933
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1426.3605
Zero-point vibrational energy (Hartree): 0.157911
Internal energy at 0 K (Hartree): -419.157223
Internal energy at 298.15 K (Hartree): -419.148286
Enthalpy at 298.15 K (Hartree): -419.147342
Free energy at 298.15 K (Hartree): -419.191293
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1783.10447404
Atomization energy at 298.15 K (kcal/mol): -1794.382693297
Atomization enthalpy at 298.15 K (kcal/mol): -1805.051601315
Atomization free energy at 298.15 K (kcal/mol): -1654.612593655