Molecule SMILES: CC#CCN=CNC=O
Rotational constants A, B, C (GHz): 2.30308, 0.83054, 0.61503
Dipole moment mu (Debye): 1.2451
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1753.037
Zero-point vibrational energy (Hartree): 0.133989
Internal energy at 0 K (Hartree): -418.011847
Internal energy at 298.15 K (Hartree): -418.001589
Enthalpy at 298.15 K (Hartree): -418.000645
Free energy at 298.15 K (Hartree): -418.050465
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1692.22234557
Atomization energy at 298.15 K (kcal/mol): -1700.8945199501
Atomization enthalpy at 298.15 K (kcal/mol): -1710.3774359581
Atomization free energy at 298.15 K (kcal/mol): -1579.955337889