Molecule SMILES: CC(C#N)N(C=N)C=N
Rotational constants A, B, C (GHz): 1.97326, 1.36376, 1.01517
Dipole moment mu (Debye): 2.5251
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1231.2676
Zero-point vibrational energy (Hartree): 0.135873
Internal energy at 0 K (Hartree): -414.205416
Internal energy at 298.15 K (Hartree): -414.195878
Enthalpy at 298.15 K (Hartree): -414.194934
Free energy at 298.15 K (Hartree): -414.240486
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -1652.813525352
Atomization energy at 298.15 K (kcal/mol): -1661.936878703
Atomization enthalpy at 298.15 K (kcal/mol): -1671.419794711
Atomization free energy at 298.15 K (kcal/mol): -1537.959925573