Molecule SMILES: NCC1(COCO1)C#N
Rotational constants A, B, C (GHz): 2.26765, 1.48524, 1.18356
Dipole moment mu (Debye): 4.0536
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1100.6788
Zero-point vibrational energy (Hartree): 0.13668
Internal energy at 0 K (Hartree): -455.13885
Internal energy at 298.15 K (Hartree): -455.130082
Enthalpy at 298.15 K (Hartree): -455.129138
Free energy at 298.15 K (Hartree): -455.172876
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -1635.242018334
Atomization energy at 298.15 K (kcal/mol): -1644.848553615
Atomization enthalpy at 298.15 K (kcal/mol): -1654.331469623
Atomization free energy at 298.15 K (kcal/mol): -1519.837465653