Molecule SMILES: CCCC(=NO)CC#N
Rotational constants A, B, C (GHz): 1.64389, 1.16617, 0.69375
Dipole moment mu (Debye): 3.4519
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1596.0334
Zero-point vibrational energy (Hartree): 0.156683
Internal energy at 0 K (Hartree): -419.190551
Internal energy at 298.15 K (Hartree): -419.18018
Enthalpy at 298.15 K (Hartree): -419.179236
Free energy at 298.15 K (Hartree): -419.227085
Heat capacity at 298.15 K (cal/mol K): 36.406
Atomization energy at 0 K (kcal/mol): -1804.0180939921
Atomization energy at 298.15 K (kcal/mol): -1814.3964653431
Atomization enthalpy at 298.15 K (kcal/mol): -1825.065373361
Atomization free energy at 298.15 K (kcal/mol): -1677.0723957831