Molecule SMILES: CN1C=NC(C#C)C1=N
Rotational constants A, B, C (GHz): 3.02813, 1.36775, 1.05468
Dipole moment mu (Debye): 4.1247
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1137.9202
Zero-point vibrational energy (Hartree): 0.123985
Internal energy at 0 K (Hartree): -396.907947
Internal energy at 298.15 K (Hartree): -396.899235
Enthalpy at 298.15 K (Hartree): -396.898291
Free energy at 298.15 K (Hartree): -396.941754
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1615.095841889
Atomization energy at 298.15 K (kcal/mol): -1623.849592439
Atomization enthalpy at 298.15 K (kcal/mol): -1632.739512442
Atomization free energy at 298.15 K (kcal/mol): -1506.443286048