Molecule SMILES: O=CCCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.38959, 0.85297, 0.65756
Dipole moment mu (Debye): 1.8125
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1600.8972
Zero-point vibrational energy (Hartree): 0.120811
Internal energy at 0 K (Hartree): -437.912202
Internal energy at 298.15 K (Hartree): -437.902371
Enthalpy at 298.15 K (Hartree): -437.901427
Free energy at 298.15 K (Hartree): -437.948943
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1641.9651497601
Atomization energy at 298.15 K (kcal/mol): -1650.0167177391
Atomization enthalpy at 298.15 K (kcal/mol): -1658.906637742
Atomization free energy at 298.15 K (kcal/mol): -1535.2578718191