Molecule SMILES: CC(C(N)C#N)C1CO1
Rotational constants A, B, C (GHz): 2.92293, 1.06538, 0.86075
Dipole moment mu (Debye): 2.9827
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1346.7609
Zero-point vibrational energy (Hartree): 0.158293
Internal energy at 0 K (Hartree): -419.189723
Internal energy at 298.15 K (Hartree): -419.179895
Enthalpy at 298.15 K (Hartree): -419.178951
Free energy at 298.15 K (Hartree): -419.224744
Heat capacity at 298.15 K (cal/mol K): 35.364
Atomization energy at 0 K (kcal/mol): -1803.49851654
Atomization energy at 298.15 K (kcal/mol): -1814.217625278
Atomization enthalpy at 298.15 K (kcal/mol): -1824.886533296
Atomization free energy at 298.15 K (kcal/mol): -1675.603397214