Molecule SMILES: NC1COC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.95206, 1.59482, 1.27039
Dipole moment mu (Debye): 4.3226
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1066.9707
Zero-point vibrational energy (Hartree): 0.111154
Internal energy at 0 K (Hartree): -416.747235
Internal energy at 298.15 K (Hartree): -416.73837
Enthalpy at 298.15 K (Hartree): -416.737426
Free energy at 298.15 K (Hartree): -416.780943
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1526.518553976
Atomization energy at 298.15 K (kcal/mol): -1534.287742905
Atomization enthalpy at 298.15 K (kcal/mol): -1542.584666903
Atomization free energy at 298.15 K (kcal/mol): -1424.541438877