Molecule SMILES: N=C1C=CN2CCC2=N1
Rotational constants A, B, C (GHz): 4.01196, 1.42809, 1.0675
Dipole moment mu (Debye): 6.3543
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1081.4002
Zero-point vibrational energy (Hartree): 0.1277
Internal energy at 0 K (Hartree): -396.95087
Internal energy at 298.15 K (Hartree): -396.943736
Enthalpy at 298.15 K (Hartree): -396.942792
Free energy at 298.15 K (Hartree): -396.983021
Heat capacity at 298.15 K (cal/mol K): 27.136
Atomization energy at 0 K (kcal/mol): -1642.030410696
Atomization energy at 298.15 K (kcal/mol): -1651.774370448
Atomization enthalpy at 298.15 K (kcal/mol): -1660.664290451
Atomization free energy at 298.15 K (kcal/mol): -1532.338699951