Molecule SMILES: CN=c1oc(no1)C#C
Rotational constants A, B, C (GHz): 6.8332, 0.93242, 0.82465
Dipole moment mu (Debye): 1.8476
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1318.322
Zero-point vibrational energy (Hartree): 0.086907
Internal energy at 0 K (Hartree): -452.685686
Internal energy at 298.15 K (Hartree): -452.677295
Enthalpy at 298.15 K (Hartree): -452.676351
Free energy at 298.15 K (Hartree): -452.720012
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1351.562769686
Atomization energy at 298.15 K (kcal/mol): -1357.851664884
Atomization enthalpy at 298.15 K (kcal/mol): -1364.962596872
Atomization free energy at 298.15 K (kcal/mol): -1263.088393249