Molecule SMILES: NC(C#C)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.02131, 1.51122, 1.26409
Dipole moment mu (Debye): 5.2092
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1075.4777
Zero-point vibrational energy (Hartree): 0.110263
Internal energy at 0 K (Hartree): -416.735266
Internal energy at 298.15 K (Hartree): -416.726079
Enthalpy at 298.15 K (Hartree): -416.725134
Free energy at 298.15 K (Hartree): -416.7692
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1519.007898755
Atomization energy at 298.15 K (kcal/mol): -1526.5750297861
Atomization enthalpy at 298.15 K (kcal/mol): -1534.871326275
Atomization free energy at 298.15 K (kcal/mol): -1417.17260069