Molecule SMILES: CC(N)(CCO)C#N
Rotational constants A, B, C (GHz): 3.37398, 1.15151, 1.05631
Dipole moment mu (Debye): 4.0537
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1173.1375
Zero-point vibrational energy (Hartree): 0.152469
Internal energy at 0 K (Hartree): -381.124815
Internal energy at 298.15 K (Hartree): -381.11512
Enthalpy at 298.15 K (Hartree): -381.114175
Free energy at 298.15 K (Hartree): -381.159286
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -1666.616213316
Atomization energy at 298.15 K (kcal/mol): -1676.529600498
Atomization enthalpy at 298.15 K (kcal/mol): -1686.605512511
Atomization free energy at 298.15 K (kcal/mol): -1547.503082445