Molecule SMILES: OC12CC1N1CCN=C21
Rotational constants A, B, C (GHz): 3.64521, 1.47689, 1.22379
Dipole moment mu (Debye): 2.5456
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1024.8131
Zero-point vibrational energy (Hartree): 0.13751
Internal energy at 0 K (Hartree): -417.950843
Internal energy at 298.15 K (Hartree): -417.94358
Enthalpy at 298.15 K (Hartree): -417.942635
Free energy at 298.15 K (Hartree): -417.98222
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1653.9417865341
Atomization energy at 298.15 K (kcal/mol): -1664.493350369
Atomization enthalpy at 298.15 K (kcal/mol): -1673.975638868
Atomization free energy at 298.15 K (kcal/mol): -1537.130986184