Molecule SMILES: CNC(=O)C(C#C)C#C
Rotational constants A, B, C (GHz): 1.9992, 1.31973, 0.9659
Dipole moment mu (Debye): 3.3432
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1271.9084
Zero-point vibrational energy (Hartree): 0.120619
Internal energy at 0 K (Hartree): -400.703037
Internal energy at 298.15 K (Hartree): -400.692801
Enthalpy at 298.15 K (Hartree): -400.691856
Free energy at 298.15 K (Hartree): -400.739332
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1647.388082538
Atomization energy at 298.15 K (kcal/mol): -1655.186136881
Atomization enthalpy at 298.15 K (kcal/mol): -1664.075429375
Atomization free energy at 298.15 K (kcal/mol): -1540.656959255