Molecule SMILES: NC1=NC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.60416, 1.31485, 1.09132
Dipole moment mu (Debye): 1.2014
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1090.0413
Zero-point vibrational energy (Hartree): 0.112546
Internal energy at 0 K (Hartree): -416.776672
Internal energy at 298.15 K (Hartree): -416.768917
Enthalpy at 298.15 K (Hartree): -416.767973
Free energy at 298.15 K (Hartree): -416.808582
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1544.990536409
Atomization energy at 298.15 K (kcal/mol): -1553.456260328
Atomization enthalpy at 298.15 K (kcal/mol): -1561.753184326
Atomization free energy at 298.15 K (kcal/mol): -1441.885160128