Molecule SMILES: OC(CC#N)C#CC#N
Rotational constants A, B, C (GHz): 6.26777, 0.59466, 0.55433
Dipole moment mu (Debye): 0.9287
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.3088
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1809.6536
Zero-point vibrational energy (Hartree): 0.087826
Internal energy at 0 K (Hartree): -415.596187
Internal energy at 298.15 K (Hartree): -415.587009
Enthalpy at 298.15 K (Hartree): -415.586065
Free energy at 298.15 K (Hartree): -415.631218
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1432.077194458
Atomization energy at 298.15 K (kcal/mol): -1437.8728675821
Atomization enthalpy at 298.15 K (kcal/mol): -1444.98379957
Atomization free energy at 298.15 K (kcal/mol): -1344.301235538