Molecule SMILES: C#CC(=NO)CCC#N
Rotational constants A, B, C (GHz): 3.4114, 0.78384, 0.64238
Dipole moment mu (Debye): 4.104
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1610.5769
Zero-point vibrational energy (Hartree): 0.10988
Internal energy at 0 K (Hartree): -416.748022
Internal energy at 298.15 K (Hartree): -416.738458
Enthalpy at 298.15 K (Hartree): -416.737514
Free energy at 298.15 K (Hartree): -416.783369
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1527.012403559
Atomization energy at 298.15 K (kcal/mol): -1534.342963697
Atomization enthalpy at 298.15 K (kcal/mol): -1542.639887695
Atomization free energy at 298.15 K (kcal/mol): -1426.063775711