Molecule SMILES: OC(CCC#N)C1CN1
Rotational constants A, B, C (GHz): 4.79699, 0.6689, 0.63448
Dipole moment mu (Debye): 2.2134
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1728.2594
Zero-point vibrational energy (Hartree): 0.15921
Internal energy at 0 K (Hartree): -419.19185
Internal energy at 298.15 K (Hartree): -419.182313
Enthalpy at 298.15 K (Hartree): -419.181369
Free energy at 298.15 K (Hartree): -419.227199
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1804.833228183
Atomization energy at 298.15 K (kcal/mol): -1815.73494204
Atomization enthalpy at 298.15 K (kcal/mol): -1826.403850058
Atomization free energy at 298.15 K (kcal/mol): -1677.143931809