Molecule SMILES: O=CC12CN3CC(N1)C23
Rotational constants A, B, C (GHz): 3.82283, 1.45764, 1.25337
Dipole moment mu (Debye): 3.0874
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 998.6682
Zero-point vibrational energy (Hartree): 0.137375
Internal energy at 0 K (Hartree): -417.933875
Internal energy at 298.15 K (Hartree): -417.92684
Enthalpy at 298.15 K (Hartree): -417.925896
Free energy at 298.15 K (Hartree): -417.965479
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -1643.294213822
Atomization energy at 298.15 K (kcal/mol): -1653.9888497091
Atomization enthalpy at 298.15 K (kcal/mol): -1663.471765717
Atomization free energy at 298.15 K (kcal/mol): -1526.625858015