Molecule SMILES: CC1NCC2=NON=C12
Rotational constants A, B, C (GHz): 3.09174, 1.5952, 1.16405
Dipole moment mu (Debye): 3.6263
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1029.5033
Zero-point vibrational energy (Hartree): 0.126336
Internal energy at 0 K (Hartree): -434.017003
Internal energy at 298.15 K (Hartree): -434.009685
Enthalpy at 298.15 K (Hartree): -434.00874
Free energy at 298.15 K (Hartree): -434.049042
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1546.85361063
Atomization energy at 298.15 K (kcal/mol): -1556.481481217
Atomization enthalpy at 298.15 K (kcal/mol): -1565.370773711
Atomization free energy at 298.15 K (kcal/mol): -1436.835595205