Molecule SMILES: N=C1CC(O1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.4104, 1.44939, 1.05325
Dipole moment mu (Debye): 3.2548
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1105.9917
Zero-point vibrational energy (Hartree): 0.087257
Internal energy at 0 K (Hartree): -415.568959
Internal energy at 298.15 K (Hartree): -415.560801
Enthalpy at 298.15 K (Hartree): -415.559857
Free energy at 298.15 K (Hartree): -415.602001
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1414.991379406
Atomization energy at 298.15 K (kcal/mol): -1421.42711171
Atomization enthalpy at 298.15 K (kcal/mol): -1428.538043698
Atomization free energy at 298.15 K (kcal/mol): -1325.967305085