Molecule SMILES: OC12C(NC1=N)C2C#C
Rotational constants A, B, C (GHz): 2.35076, 1.54557, 1.30482
Dipole moment mu (Debye): 2.0685
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1024.6906
Zero-point vibrational energy (Hartree): 0.111163
Internal energy at 0 K (Hartree): -416.728951
Internal energy at 298.15 K (Hartree): -416.72059
Enthalpy at 298.15 K (Hartree): -416.719646
Free energy at 298.15 K (Hartree): -416.761802
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1515.04517942
Atomization energy at 298.15 K (kcal/mol): -1523.130632885
Atomization enthalpy at 298.15 K (kcal/mol): -1531.427556883
Atomization free energy at 298.15 K (kcal/mol): -1412.530289108