Molecule SMILES: CCC(CNC=O)C#N
Rotational constants A, B, C (GHz): 2.42179, 0.97091, 0.79688
Dipole moment mu (Debye): 2.3487
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1488.1273
Zero-point vibrational energy (Hartree): 0.158454
Internal energy at 0 K (Hartree): -419.257414
Internal energy at 298.15 K (Hartree): -419.247137
Enthalpy at 298.15 K (Hartree): -419.246193
Free energy at 298.15 K (Hartree): -419.294325
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -1845.975228259
Atomization energy at 298.15 K (kcal/mol): -1856.4125854561
Atomization enthalpy at 298.15 K (kcal/mol): -1867.0814934741
Atomization free energy at 298.15 K (kcal/mol): -1719.2661009431