Molecule SMILES: CC(NCCC=O)C#N
Rotational constants A, B, C (GHz): 4.79532, 0.56026, 0.5202
Dipole moment mu (Debye): 2.6055
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 2023.8409
Zero-point vibrational energy (Hartree): 0.156959
Internal energy at 0 K (Hartree): -419.216131
Internal energy at 298.15 K (Hartree): -419.205645
Enthalpy at 298.15 K (Hartree): -419.2047
Free energy at 298.15 K (Hartree): -419.253435
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1820.0697742121
Atomization energy at 298.15 K (kcal/mol): -1830.3759820281
Atomization enthalpy at 298.15 K (kcal/mol): -1841.044262537
Atomization free energy at 298.15 K (kcal/mol): -1693.6072579331