Molecule SMILES: CCC(C)(NC=O)C#N
Rotational constants A, B, C (GHz): 2.51166, 1.20742, 1.03523
Dipole moment mu (Debye): 5.8329
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1249.0113
Zero-point vibrational energy (Hartree): 0.157252
Internal energy at 0 K (Hartree): -419.250404
Internal energy at 298.15 K (Hartree): -419.240116
Enthalpy at 298.15 K (Hartree): -419.239172
Free energy at 298.15 K (Hartree): -419.28556
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1841.576390169
Atomization energy at 298.15 K (kcal/mol): -1852.0068447671
Atomization enthalpy at 298.15 K (kcal/mol): -1862.675752785
Atomization free energy at 298.15 K (kcal/mol): -1713.765984558