Molecule SMILES: C#CC1=CNCC1=NO
Rotational constants A, B, C (GHz): 2.2957, 1.65063, 0.96797
Dipole moment mu (Debye): 2.9974
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1145.2164
Zero-point vibrational energy (Hartree): 0.112035
Internal energy at 0 K (Hartree): -416.742988
Internal energy at 298.15 K (Hartree): -416.734512
Enthalpy at 298.15 K (Hartree): -416.733568
Free energy at 298.15 K (Hartree): -416.775926
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1523.853523253
Atomization energy at 298.15 K (kcal/mol): -1531.866813183
Atomization enthalpy at 298.15 K (kcal/mol): -1540.163737181
Atomization free energy at 298.15 K (kcal/mol): -1421.3932262241