Molecule SMILES: CC(O)(CC#N)C1CN1
Rotational constants A, B, C (GHz): 3.47646, 1.02415, 0.96317
Dipole moment mu (Debye): 2.3539
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1278.2154
Zero-point vibrational energy (Hartree): 0.158109
Internal energy at 0 K (Hartree): -419.198391
Internal energy at 298.15 K (Hartree): -419.1888
Enthalpy at 298.15 K (Hartree): -419.187856
Free energy at 298.15 K (Hartree): -419.232733
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -1808.9377645521
Atomization energy at 298.15 K (kcal/mol): -1819.805592923
Atomization enthalpy at 298.15 K (kcal/mol): -1830.474500941
Atomization free energy at 298.15 K (kcal/mol): -1680.616566615