Molecule SMILES: CCC(C=O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.59667, 1.44652, 1.35088
Dipole moment mu (Debye): 2.232
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.3038
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1127.002
Zero-point vibrational energy (Hartree): 0.109733
Internal energy at 0 K (Hartree): -416.831421
Internal energy at 298.15 K (Hartree): -416.821734
Enthalpy at 298.15 K (Hartree): -416.82079
Free energy at 298.15 K (Hartree): -416.866496
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1579.34602665
Atomization energy at 298.15 K (kcal/mol): -1586.599403181
Atomization enthalpy at 298.15 K (kcal/mol): -1594.896327179
Atomization free energy at 298.15 K (kcal/mol): -1478.226716354