Molecule SMILES: OC(CCC#N)C#N
Rotational constants A, B, C (GHz): 5.19086, 0.90016, 0.80039
Dipole moment mu (Debye): 2.5292
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.3203
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1312.9358
Zero-point vibrational energy (Hartree): 0.106337
Internal energy at 0 K (Hartree): -378.743142
Internal energy at 298.15 K (Hartree): -378.734626
Enthalpy at 298.15 K (Hartree): -378.733682
Free energy at 298.15 K (Hartree): -378.776918
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1427.798210587
Atomization energy at 298.15 K (kcal/mol): -1434.8972199041
Atomization enthalpy at 298.15 K (kcal/mol): -1442.601775406
Atomization free energy at 298.15 K (kcal/mol): -1334.9908845051