Molecule SMILES: COC(C#C)C#N
Rotational constants A, B, C (GHz): 3.44081, 2.31779, 1.45016
Dipole moment mu (Debye): 3.0851
Isotropic polarizability alpha (Bohr^3): 56.84
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 797.411
Zero-point vibrational energy (Hartree): 0.087497
Internal energy at 0 K (Hartree): -323.326298
Internal energy at 298.15 K (Hartree): -323.318647
Enthalpy at 298.15 K (Hartree): -323.317702
Free energy at 298.15 K (Hartree): -323.35819
Heat capacity at 298.15 K (cal/mol K): 26.004
Atomization energy at 0 K (kcal/mol): -1219.019691197
Atomization energy at 298.15 K (kcal/mol): -1224.884390311
Atomization enthalpy at 298.15 K (kcal/mol): -1231.402953803
Atomization free energy at 298.15 K (kcal/mol): -1141.150844369