Molecule SMILES: O=CCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.05785, 0.85206, 0.71293
Dipole moment mu (Debye): 4.1475
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1495.6868
Zero-point vibrational energy (Hartree): 0.110562
Internal energy at 0 K (Hartree): -416.837799
Internal energy at 298.15 K (Hartree): -416.828302
Enthalpy at 298.15 K (Hartree): -416.827357
Free energy at 298.15 K (Hartree): -416.873777
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1583.3482790521
Atomization energy at 298.15 K (kcal/mol): -1590.720882293
Atomization enthalpy at 298.15 K (kcal/mol): -1599.017178782
Atomization free energy at 298.15 K (kcal/mol): -1482.7956093831