Molecule SMILES: CCCC(NC=O)C#N
Rotational constants A, B, C (GHz): 1.66335, 1.18034, 0.75381
Dipole moment mu (Debye): 3.8573
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1527.4913
Zero-point vibrational energy (Hartree): 0.158005
Internal energy at 0 K (Hartree): -419.252233
Internal energy at 298.15 K (Hartree): -419.241906
Enthalpy at 298.15 K (Hartree): -419.240962
Free energy at 298.15 K (Hartree): -419.289006
Heat capacity at 298.15 K (cal/mol K): 35.504
Atomization energy at 0 K (kcal/mol): -1842.72410413
Atomization energy at 298.15 K (kcal/mol): -1853.130085877
Atomization enthalpy at 298.15 K (kcal/mol): -1863.7989938951
Atomization free energy at 298.15 K (kcal/mol): -1715.928380572