Molecule SMILES: O=CC12CN3C1CCC23
Rotational constants A, B, C (GHz): 3.05767, 1.48885, 1.27853
Dipole moment mu (Debye): 2.2857
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1031.1054
Zero-point vibrational energy (Hartree): 0.149167
Internal energy at 0 K (Hartree): -401.895223
Internal energy at 298.15 K (Hartree): -401.88794
Enthalpy at 298.15 K (Hartree): -401.886996
Free energy at 298.15 K (Hartree): -401.927257
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1767.643907298
Atomization energy at 298.15 K (kcal/mol): -1779.0721012061
Atomization enthalpy at 298.15 K (kcal/mol): -1789.148013219
Atomization free energy at 298.15 K (kcal/mol): -1644.868006394