Molecule SMILES: N=C1OCC1C#CC#N
Rotational constants A, B, C (GHz): 4.37232, 0.75193, 0.67727
Dipole moment mu (Debye): 5.0455
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1547.6954
Zero-point vibrational energy (Hartree): 0.0895
Internal energy at 0 K (Hartree): -415.584519
Internal energy at 298.15 K (Hartree): -415.576506
Enthalpy at 298.15 K (Hartree): -415.575561
Free energy at 298.15 K (Hartree): -415.618223
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1424.755419446
Atomization energy at 298.15 K (kcal/mol): -1431.282140555
Atomization enthalpy at 298.15 K (kcal/mol): -1438.392445034
Atomization free energy at 298.15 K (kcal/mol): -1336.146756083