Molecule SMILES: CNC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.40949, 1.06832, 0.82363
Dipole moment mu (Debye): 5.1159
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1405.7548
Zero-point vibrational energy (Hartree): 0.158316
Internal energy at 0 K (Hartree): -419.179495
Internal energy at 298.15 K (Hartree): -419.169609
Enthalpy at 298.15 K (Hartree): -419.168665
Free energy at 298.15 K (Hartree): -419.215606
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1797.080354488
Atomization energy at 298.15 K (kcal/mol): -1807.763067704
Atomization enthalpy at 298.15 K (kcal/mol): -1818.431975722
Atomization free energy at 298.15 K (kcal/mol): -1669.869219972