Molecule SMILES: CC1CNC2=CON=C12
Rotational constants A, B, C (GHz): 2.96677, 1.6292, 1.09987
Dipole moment mu (Debye): 3.8777
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1072.5134
Zero-point vibrational energy (Hartree): 0.138592
Internal energy at 0 K (Hartree): -417.994827
Internal energy at 298.15 K (Hartree): -417.987468
Enthalpy at 298.15 K (Hartree): -417.986524
Free energy at 298.15 K (Hartree): -418.026604
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1681.54214239
Atomization energy at 298.15 K (kcal/mol): -1692.033465361
Atomization enthalpy at 298.15 K (kcal/mol): -1701.516381369
Atomization free energy at 298.15 K (kcal/mol): -1564.9823456401