Molecule SMILES: CC12CN3CC3CC1N2
Rotational constants A, B, C (GHz): 2.9378, 1.52753, 1.26426
Dipole moment mu (Debye): 0.908
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1083.8425
Zero-point vibrational energy (Hartree): 0.184844
Internal energy at 0 K (Hartree): -383.226337
Internal energy at 298.15 K (Hartree): -383.218333
Enthalpy at 298.15 K (Hartree): -383.217389
Free energy at 298.15 K (Hartree): -383.258298
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1962.807363915
Atomization energy at 298.15 K (kcal/mol): -1976.448782066
Atomization enthalpy at 298.15 K (kcal/mol): -1988.303682094
Atomization free energy at 298.15 K (kcal/mol): -1819.8771289491