Molecule SMILES: COCCC(N)C#N
Rotational constants A, B, C (GHz): 5.46422, 0.81391, 0.73527
Dipole moment mu (Debye): 3.5889
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1508.3585
Zero-point vibrational energy (Hartree): 0.152964
Internal energy at 0 K (Hartree): -381.11555
Internal energy at 298.15 K (Hartree): -381.105915
Enthalpy at 298.15 K (Hartree): -381.10497
Free energy at 298.15 K (Hartree): -381.150753
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -1660.802342431
Atomization energy at 298.15 K (kcal/mol): -1670.7533801531
Atomization enthalpy at 298.15 K (kcal/mol): -1680.829292166
Atomization free energy at 298.15 K (kcal/mol): -1542.1485481481