Molecule SMILES: CCNCC(O)C#N
Rotational constants A, B, C (GHz): 5.99053, 0.8346, 0.76739
Dipole moment mu (Debye): 5.8058
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1466.6629
Zero-point vibrational energy (Hartree): 0.153292
Internal energy at 0 K (Hartree): -381.120729
Internal energy at 298.15 K (Hartree): -381.111481
Enthalpy at 298.15 K (Hartree): -381.110537
Free energy at 298.15 K (Hartree): -381.155341
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1664.052211542
Atomization energy at 298.15 K (kcal/mol): -1674.2460952471
Atomization enthalpy at 298.15 K (kcal/mol): -1684.322634769
Atomization free energy at 298.15 K (kcal/mol): -1545.02755944