Molecule SMILES: CC1NCC=CC1=O
Rotational constants A, B, C (GHz): 2.82772, 2.22002, 1.52272
Dipole moment mu (Debye): 3.1222
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 870.2413
Zero-point vibrational energy (Hartree): 0.143809
Internal energy at 0 K (Hartree): -363.886178
Internal energy at 298.15 K (Hartree): -363.878726
Enthalpy at 298.15 K (Hartree): -363.877782
Free energy at 298.15 K (Hartree): -363.917814
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1665.816139341
Atomization energy at 298.15 K (kcal/mol): -1676.249103975
Atomization enthalpy at 298.15 K (kcal/mol): -1685.732647492
Atomization free energy at 298.15 K (kcal/mol): -1551.91760826