Molecule SMILES: CN=COCC#CC#N
Rotational constants A, B, C (GHz): 3.16655, 0.62975, 0.54011
Dipole moment mu (Debye): 4.0723
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1940.3579
Zero-point vibrational energy (Hartree): 0.110454
Internal energy at 0 K (Hartree): -416.777401
Internal energy at 298.15 K (Hartree): -416.767779
Enthalpy at 298.15 K (Hartree): -416.766835
Free energy at 298.15 K (Hartree): -416.813721
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1545.44799047
Atomization energy at 298.15 K (kcal/mol): -1552.742155086
Atomization enthalpy at 298.15 K (kcal/mol): -1561.039079084
Atomization free energy at 298.15 K (kcal/mol): -1445.109928879