Molecule SMILES: CN1CC2(C1)CN2C=O
Rotational constants A, B, C (GHz): 4.4127, 0.91676, 0.85305
Dipole moment mu (Debye): 3.7635
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1396.0921
Zero-point vibrational energy (Hartree): 0.158127
Internal energy at 0 K (Hartree): -419.16755
Internal energy at 298.15 K (Hartree): -419.158648
Enthalpy at 298.15 K (Hartree): -419.157703
Free energy at 298.15 K (Hartree): -419.201561
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1789.584759483
Atomization energy at 298.15 K (kcal/mol): -1800.8849415551
Atomization enthalpy at 298.15 K (kcal/mol): -1811.553222064
Atomization free energy at 298.15 K (kcal/mol): -1661.0558560671