Molecule SMILES: CN=CNC(=O)CC#C
Rotational constants A, B, C (GHz): 2.75933, 0.86225, 0.6623
Dipole moment mu (Debye): 1.6807
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1653.4951
Zero-point vibrational energy (Hartree): 0.133467
Internal energy at 0 K (Hartree): -418.01193
Internal energy at 298.15 K (Hartree): -418.002009
Enthalpy at 298.15 K (Hartree): -418.001065
Free energy at 298.15 K (Hartree): -418.047889
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1692.274428817
Atomization energy at 298.15 K (kcal/mol): -1701.15807373
Atomization enthalpy at 298.15 K (kcal/mol): -1710.640989738
Atomization free energy at 298.15 K (kcal/mol): -1578.338874705