Molecule SMILES: CC#CC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 3.97261, 0.74478, 0.63005
Dipole moment mu (Debye): 6.1323
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1718.2703
Zero-point vibrational energy (Hartree): 0.123246
Internal energy at 0 K (Hartree): -434.090692
Internal energy at 298.15 K (Hartree): -434.080537
Enthalpy at 298.15 K (Hartree): -434.079593
Free energy at 298.15 K (Hartree): -434.128381
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1593.094121331
Atomization energy at 298.15 K (kcal/mol): -1600.941748885
Atomization enthalpy at 298.15 K (kcal/mol): -1609.831668888
Atomization free energy at 298.15 K (kcal/mol): -1486.6215317561