Molecule SMILES: CCc1ncon1
Rotational constants A, B, C (GHz): 7.20798, 1.96805, 1.68951
Dipole moment mu (Debye): 1.166
Isotropic polarizability alpha (Bohr^3): 54.44
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 732.5749
Zero-point vibrational energy (Hartree): 0.102894
Internal energy at 0 K (Hartree): -340.645686
Internal energy at 298.15 K (Hartree): -340.639404
Enthalpy at 298.15 K (Hartree): -340.63846
Free energy at 298.15 K (Hartree): -340.676378
Heat capacity at 298.15 K (cal/mol K): 21.918
Atomization energy at 0 K (kcal/mol): -1270.491744431
Atomization energy at 298.15 K (kcal/mol): -1278.103428601
Atomization enthalpy at 298.15 K (kcal/mol): -1285.215615607
Atomization free energy at 298.15 K (kcal/mol): -1184.876298998