Molecule SMILES: CCC(O)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.3323, 1.33377, 1.04523
Dipole moment mu (Debye): 4.1889
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1221.3326
Zero-point vibrational energy (Hartree): 0.158016
Internal energy at 0 K (Hartree): -419.190248
Internal energy at 298.15 K (Hartree): -419.18044
Enthalpy at 298.15 K (Hartree): -419.179496
Free energy at 298.15 K (Hartree): -419.224838
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -1803.827958765
Atomization energy at 298.15 K (kcal/mol): -1814.559617683
Atomization enthalpy at 298.15 K (kcal/mol): -1825.228525701
Atomization free energy at 298.15 K (kcal/mol): -1675.66238306