Molecule SMILES: NCC1(CC(=O)O1)C#N
Rotational constants A, B, C (GHz): 2.5, 1.33109, 1.05408
Dipole moment mu (Debye): 4.7843
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1140.553
Zero-point vibrational energy (Hartree): 0.112157
Internal energy at 0 K (Hartree): -453.969496
Internal energy at 298.15 K (Hartree): -453.960942
Enthalpy at 298.15 K (Hartree): -453.959998
Free energy at 298.15 K (Hartree): -454.002998
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1529.313479062
Atomization energy at 298.15 K (kcal/mol): -1537.277195781
Atomization enthalpy at 298.15 K (kcal/mol): -1545.574119779
Atomization free energy at 298.15 K (kcal/mol): -1426.951073437