Molecule SMILES: NC1C=CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.34934, 1.54851, 1.23464
Dipole moment mu (Debye): 3.0292
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1062.2346
Zero-point vibrational energy (Hartree): 0.136415
Internal energy at 0 K (Hartree): -418.018901
Internal energy at 298.15 K (Hartree): -418.010274
Enthalpy at 298.15 K (Hartree): -418.00933
Free energy at 298.15 K (Hartree): -418.051889
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1696.6487940561
Atomization energy at 298.15 K (kcal/mol): -1706.344435615
Atomization enthalpy at 298.15 K (kcal/mol): -1715.827351623
Atomization free energy at 298.15 K (kcal/mol): -1580.8489107051