Molecule SMILES: CNC(CO)(C#C)C#N
Rotational constants A, B, C (GHz): 1.72252, 1.5531, 1.1809
Dipole moment mu (Debye): 4.9275
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1157.9736
Zero-point vibrational energy (Hartree): 0.133603
Internal energy at 0 K (Hartree): -417.95635
Internal energy at 298.15 K (Hartree): -417.946309
Enthalpy at 298.15 K (Hartree): -417.945365
Free energy at 298.15 K (Hartree): -417.991188
Heat capacity at 298.15 K (cal/mol K): 36.043
Atomization energy at 0 K (kcal/mol): -1657.397478597
Atomization energy at 298.15 K (kcal/mol): -1666.20582243
Atomization enthalpy at 298.15 K (kcal/mol): -1675.688738438
Atomization free energy at 298.15 K (kcal/mol): -1542.758486896