Molecule SMILES: C1CC23NC2CN=C3O1
Rotational constants A, B, C (GHz): 3.17363, 1.80947, 1.31808
Dipole moment mu (Debye): 2.6177
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 956.4945
Zero-point vibrational energy (Hartree): 0.139983
Internal energy at 0 K (Hartree): -417.998423
Internal energy at 298.15 K (Hartree): -417.991779
Enthalpy at 298.15 K (Hartree): -417.990835
Free energy at 298.15 K (Hartree): -418.029309
Heat capacity at 298.15 K (cal/mol K): 26.712
Atomization energy at 0 K (kcal/mol): -1683.798664754
Atomization energy at 298.15 K (kcal/mol): -1694.7386566601
Atomization enthalpy at 298.15 K (kcal/mol): -1704.221572668
Atomization free energy at 298.15 K (kcal/mol): -1566.6797574851