Molecule SMILES: C1C2N1CC1=C2C=NN1
Rotational constants A, B, C (GHz): 4.14948, 1.53812, 1.22363
Dipole moment mu (Debye): 1.6685
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 978.1362
Zero-point vibrational energy (Hartree): 0.129172
Internal energy at 0 K (Hartree): -396.913971
Internal energy at 298.15 K (Hartree): -396.907668
Enthalpy at 298.15 K (Hartree): -396.906724
Free energy at 298.15 K (Hartree): -396.944509
Heat capacity at 298.15 K (cal/mol K): 25.628
Atomization energy at 0 K (kcal/mol): -1618.875956105
Atomization energy at 298.15 K (kcal/mol): -1629.1413758361
Atomization enthalpy at 298.15 K (kcal/mol): -1638.031295839
Atomization free energy at 298.15 K (kcal/mol): -1508.172073343