Molecule SMILES: O=C1NCCC1C#N
Rotational constants A, B, C (GHz): 2.86225, 2.08249, 1.45294
Dipole moment mu (Debye): 5.6463
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 855.3736
Zero-point vibrational energy (Hartree): 0.109612
Internal energy at 0 K (Hartree): -378.780896
Internal energy at 298.15 K (Hartree): -378.773819
Enthalpy at 298.15 K (Hartree): -378.772875
Free energy at 298.15 K (Hartree): -378.81263
Heat capacity at 298.15 K (cal/mol K): 25.541
Atomization energy at 0 K (kcal/mol): -1451.489185373
Atomization energy at 298.15 K (kcal/mol): -1459.491180141
Atomization enthalpy at 298.15 K (kcal/mol): -1467.195735643
Atomization free energy at 298.15 K (kcal/mol): -1357.400485913