Molecule SMILES: CC1(C)N=CNC1=N
Rotational constants A, B, C (GHz): 2.63714, 2.42683, 1.73837
Dipole moment mu (Debye): 3.2196
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 830.9174
Zero-point vibrational energy (Hartree): 0.142675
Internal energy at 0 K (Hartree): -360.07814
Internal energy at 298.15 K (Hartree): -360.070145
Enthalpy at 298.15 K (Hartree): -360.0692
Free energy at 298.15 K (Hartree): -360.110003
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1625.39891216
Atomization energy at 298.15 K (kcal/mol): -1635.4905118981
Atomization enthalpy at 298.15 K (kcal/mol): -1644.973427906
Atomization free energy at 298.15 K (kcal/mol): -1511.282635456