Molecule SMILES: NC1(CCC(O)C1)C#N
Rotational constants A, B, C (GHz): 2.79366, 1.22344, 1.10667
Dipole moment mu (Debye): 2.5846
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1171.4178
Zero-point vibrational energy (Hartree): 0.1605
Internal energy at 0 K (Hartree): -419.226733
Internal energy at 298.15 K (Hartree): -419.217768
Enthalpy at 298.15 K (Hartree): -419.216824
Free energy at 298.15 K (Hartree): -419.260559
Heat capacity at 298.15 K (cal/mol K): 34.132
Atomization energy at 0 K (kcal/mol): -1826.7226246301
Atomization energy at 298.15 K (kcal/mol): -1837.983273635
Atomization enthalpy at 298.15 K (kcal/mol): -1848.652181653
Atomization free energy at 298.15 K (kcal/mol): -1698.077632049