Molecule SMILES: NC(C#C)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.31892, 0.7312, 0.61572
Dipole moment mu (Debye): 3.11
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1719.5983
Zero-point vibrational energy (Hartree): 0.110217
Internal energy at 0 K (Hartree): -416.756612
Internal energy at 298.15 K (Hartree): -416.746205
Enthalpy at 298.15 K (Hartree): -416.745261
Free energy at 298.15 K (Hartree): -416.794433
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -1532.4027058691
Atomization energy at 298.15 K (kcal/mol): -1539.20427592
Atomization enthalpy at 298.15 K (kcal/mol): -1547.501199918
Atomization free energy at 298.15 K (kcal/mol): -1433.0065352871