Molecule SMILES: NC1(COC=NC1)C#C
Rotational constants A, B, C (GHz): 2.33865, 1.54789, 1.40594
Dipole moment mu (Debye): 2.2064
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1021.277
Zero-point vibrational energy (Hartree): 0.136596
Internal energy at 0 K (Hartree): -417.97225
Internal energy at 298.15 K (Hartree): -417.963754
Enthalpy at 298.15 K (Hartree): -417.962809
Free energy at 298.15 K (Hartree): -418.005031
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1667.374871697
Atomization energy at 298.15 K (kcal/mol): -1677.152716935
Atomization enthalpy at 298.15 K (kcal/mol): -1686.635005434
Atomization free energy at 298.15 K (kcal/mol): -1551.445093983