Molecule SMILES: N=COCC#CCC#N
Rotational constants A, B, C (GHz): 3.29254, 0.62416, 0.56218
Dipole moment mu (Debye): 2.3467
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1887.5538
Zero-point vibrational energy (Hartree): 0.110837
Internal energy at 0 K (Hartree): -416.776279
Internal energy at 298.15 K (Hartree): -416.766567
Enthalpy at 298.15 K (Hartree): -416.765623
Free energy at 298.15 K (Hartree): -416.813969
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1544.743925372
Atomization energy at 298.15 K (kcal/mol): -1551.981614178
Atomization enthalpy at 298.15 K (kcal/mol): -1560.278538176
Atomization free energy at 298.15 K (kcal/mol): -1445.265551111