Molecule SMILES: C(C#CC#N)OC(=O)N
Rotational constants A, B, C (GHz): 7.4469, 0.54056, 0.50639
Dipole moment mu (Debye): 4.3529
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1971.3725
Zero-point vibrational energy (Hartree): 0.088053
Internal energy at 0 K (Hartree): -452.768482
Internal energy at 298.15 K (Hartree): -452.759161
Enthalpy at 298.15 K (Hartree): -452.758217
Free energy at 298.15 K (Hartree): -452.805683
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1403.5180048501
Atomization energy at 298.15 K (kcal/mol): -1409.223316678
Atomization enthalpy at 298.15 K (kcal/mol): -1416.334248666
Atomization free energy at 298.15 K (kcal/mol): -1316.847716788