Molecule SMILES: O=C1CC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.1031, 1.61782, 1.04432
Dipole moment mu (Debye): 6.2085
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1089.0256
Zero-point vibrational energy (Hartree): 0.088264
Internal energy at 0 K (Hartree): -415.630939
Internal energy at 298.15 K (Hartree): -415.622775
Enthalpy at 298.15 K (Hartree): -415.621831
Free energy at 298.15 K (Hartree): -415.665213
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1453.8843872261
Atomization energy at 298.15 K (kcal/mol): -1460.3163544761
Atomization enthalpy at 298.15 K (kcal/mol): -1467.427286464
Atomization free energy at 298.15 K (kcal/mol): -1365.6334039931