Molecule SMILES: COC(CN)(C#C)C#N
Rotational constants A, B, C (GHz): 1.77341, 1.52436, 1.18999
Dipole moment mu (Debye): 4.0733
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1158.7459
Zero-point vibrational energy (Hartree): 0.13287
Internal energy at 0 K (Hartree): -417.952231
Internal energy at 298.15 K (Hartree): -417.941885
Enthalpy at 298.15 K (Hartree): -417.940941
Free energy at 298.15 K (Hartree): -417.987563
Heat capacity at 298.15 K (cal/mol K): 36.558
Atomization energy at 0 K (kcal/mol): -1654.812769026
Atomization energy at 298.15 K (kcal/mol): -1663.429722614
Atomization enthalpy at 298.15 K (kcal/mol): -1672.912638622
Atomization free energy at 298.15 K (kcal/mol): -1540.4837667711