Molecule SMILES: N=COCCC#CC#N
Rotational constants A, B, C (GHz): 12.51297, 0.43356, 0.42125
Dipole moment mu (Debye): 3.0677
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 2370.2895
Zero-point vibrational energy (Hartree): 0.11127
Internal energy at 0 K (Hartree): -416.788769
Internal energy at 298.15 K (Hartree): -416.779091
Enthalpy at 298.15 K (Hartree): -416.778147
Free energy at 298.15 K (Hartree): -416.825715
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1552.581512782
Atomization energy at 298.15 K (kcal/mol): -1559.840536894
Atomization enthalpy at 298.15 K (kcal/mol): -1568.137460892
Atomization free energy at 298.15 K (kcal/mol): -1452.636271825