Molecule SMILES: CC1NC1C1NC1C#C
Rotational constants A, B, C (GHz): 3.41408, 0.97349, 0.82624
Dipole moment mu (Debye): 0.5059
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1419.0514
Zero-point vibrational energy (Hartree): 0.158272
Internal energy at 0 K (Hartree): -381.980419
Internal energy at 298.15 K (Hartree): -381.971102
Enthalpy at 298.15 K (Hartree): -381.970158
Free energy at 298.15 K (Hartree): -382.015321
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -1808.834225567
Atomization energy at 298.15 K (kcal/mol): -1819.874618913
Atomization enthalpy at 298.15 K (kcal/mol): -1830.543526931
Atomization free energy at 298.15 K (kcal/mol): -1681.120456342