Molecule SMILES: O=CNC1CN2CC1C2
Rotational constants A, B, C (GHz): 4.18892, 1.00693, 0.99637
Dipole moment mu (Debye): 2.8564
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1249.6728
Zero-point vibrational energy (Hartree): 0.162331
Internal energy at 0 K (Hartree): -419.193333
Internal energy at 298.15 K (Hartree): -419.185637
Enthalpy at 298.15 K (Hartree): -419.184693
Free energy at 298.15 K (Hartree): -419.226566
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1805.76382403
Atomization energy at 298.15 K (kcal/mol): -1817.820781956
Atomization enthalpy at 298.15 K (kcal/mol): -1828.489689974
Atomization free energy at 298.15 K (kcal/mol): -1676.746718612