Molecule SMILES: CC(N)(CC1CO1)C#N
Rotational constants A, B, C (GHz): 3.3019, 0.96912, 0.92641
Dipole moment mu (Debye): 4.4991
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1331.5843
Zero-point vibrational energy (Hartree): 0.158107
Internal energy at 0 K (Hartree): -419.189917
Internal energy at 298.15 K (Hartree): -419.18017
Enthalpy at 298.15 K (Hartree): -419.179226
Free energy at 298.15 K (Hartree): -419.224743
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -1803.620253286
Atomization energy at 298.15 K (kcal/mol): -1814.390190253
Atomization enthalpy at 298.15 K (kcal/mol): -1825.059098271
Atomization free energy at 298.15 K (kcal/mol): -1675.602769705