Molecule SMILES: CCn1c(ncn1)C
Rotational constants A, B, C (GHz): 3.17726, 1.96167, 1.32963
Dipole moment mu (Debye): 3.3676
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 947.1078
Zero-point vibrational energy (Hartree): 0.143685
Internal energy at 0 K (Hartree): -360.085153
Internal energy at 298.15 K (Hartree): -360.077131
Enthalpy at 298.15 K (Hartree): -360.076187
Free energy at 298.15 K (Hartree): -360.118276
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1629.799632777
Atomization energy at 298.15 K (kcal/mol): -1639.874289772
Atomization enthalpy at 298.15 K (kcal/mol): -1649.357833289
Atomization free energy at 298.15 K (kcal/mol): -1516.474017413