Molecule SMILES: NC1(CC1(O)C#N)C#C
Rotational constants A, B, C (GHz): 2.03775, 1.72164, 1.10771
Dipole moment mu (Debye): 3.0897
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1085.6853
Zero-point vibrational energy (Hartree): 0.109865
Internal energy at 0 K (Hartree): -416.75217
Internal energy at 298.15 K (Hartree): -416.742863
Enthalpy at 298.15 K (Hartree): -416.741919
Free energy at 298.15 K (Hartree): -416.78574
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1529.615310891
Atomization energy at 298.15 K (kcal/mol): -1537.107140842
Atomization enthalpy at 298.15 K (kcal/mol): -1545.40406484
Atomization free energy at 298.15 K (kcal/mol): -1427.55159955