Molecule SMILES: C(C1CN1)C1=NNC=C1
Rotational constants A, B, C (GHz): 5.21106, 0.91482, 0.80501
Dipole moment mu (Debye): 1.8472
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1394.478
Zero-point vibrational energy (Hartree): 0.150708
Internal energy at 0 K (Hartree): -398.121668
Internal energy at 298.15 K (Hartree): -398.113718
Enthalpy at 298.15 K (Hartree): -398.112774
Free energy at 298.15 K (Hartree): -398.155465
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1748.865072964
Atomization energy at 298.15 K (kcal/mol): -1759.87409086
Atomization enthalpy at 298.15 K (kcal/mol): -1769.950002873
Atomization free energy at 298.15 K (kcal/mol): -1626.835280261