Molecule SMILES: CC(N)(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.61029, 1.27986, 1.07703
Dipole moment mu (Debye): 2.456
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1182.0188
Zero-point vibrational energy (Hartree): 0.158903
Internal energy at 0 K (Hartree): -419.189923
Internal energy at 298.15 K (Hartree): -419.18041
Enthalpy at 298.15 K (Hartree): -419.179466
Free energy at 298.15 K (Hartree): -419.224688
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -1803.62401834
Atomization energy at 298.15 K (kcal/mol): -1814.540792413
Atomization enthalpy at 298.15 K (kcal/mol): -1825.209700431
Atomization free energy at 298.15 K (kcal/mol): -1675.56825671