Molecule SMILES: C1C2N1CC1=CON=C21
Rotational constants A, B, C (GHz): 4.12094, 1.56707, 1.23912
Dipole moment mu (Debye): 2.6817
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 954.7155
Zero-point vibrational energy (Hartree): 0.115819
Internal energy at 0 K (Hartree): -416.766948
Internal energy at 298.15 K (Hartree): -416.760828
Enthalpy at 298.15 K (Hartree): -416.759884
Free energy at 298.15 K (Hartree): -416.79737
Heat capacity at 298.15 K (cal/mol K): 24.766
Atomization energy at 0 K (kcal/mol): -1538.8886388931
Atomization energy at 298.15 K (kcal/mol): -1548.3803400271
Atomization enthalpy at 298.15 K (kcal/mol): -1556.677264025
Atomization free energy at 298.15 K (kcal/mol): -1434.84952922