Molecule SMILES: C#CC(=NO)CC#N
Rotational constants A, B, C (GHz): 3.70937, 1.36491, 1.00389
Dipole moment mu (Debye): 4.0964
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1060.7387
Zero-point vibrational energy (Hartree): 0.081305
Internal energy at 0 K (Hartree): -377.45374
Internal energy at 298.15 K (Hartree): -377.445525
Enthalpy at 298.15 K (Hartree): -377.44458
Free energy at 298.15 K (Hartree): -377.486899
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1246.538470883
Atomization energy at 298.15 K (kcal/mol): -1252.049254921
Atomization enthalpy at 298.15 K (kcal/mol): -1258.567190904
Atomization free energy at 298.15 K (kcal/mol): -1166.71493352