Molecule SMILES: CC(NCCO)C#N
Rotational constants A, B, C (GHz): 3.56101, 1.04691, 0.84872
Dipole moment mu (Debye): 4.3779
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1328.1281
Zero-point vibrational energy (Hartree): 0.153346
Internal energy at 0 K (Hartree): -381.118927
Internal energy at 298.15 K (Hartree): -381.1097
Enthalpy at 298.15 K (Hartree): -381.108755
Free energy at 298.15 K (Hartree): -381.153522
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1662.921440324
Atomization energy at 298.15 K (kcal/mol): -1673.128501718
Atomization enthalpy at 298.15 K (kcal/mol): -1683.204413731
Atomization free energy at 298.15 K (kcal/mol): -1543.886120569