Molecule SMILES: CC(N)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.55869, 1.93917, 1.57529
Dipole moment mu (Debye): 3.3436
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 893.0991
Zero-point vibrational energy (Hartree): 0.129444
Internal energy at 0 K (Hartree): -379.903489
Internal energy at 298.15 K (Hartree): -379.894993
Enthalpy at 298.15 K (Hartree): -379.894048
Free energy at 298.15 K (Hartree): -379.936208
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1528.074776296
Atomization energy at 298.15 K (kcal/mol): -1536.963441281
Atomization enthalpy at 298.15 K (kcal/mol): -1545.853361284
Atomization free energy at 298.15 K (kcal/mol): -1421.233211429