Molecule SMILES: N=COCC#CC#N
Rotational constants A, B, C (GHz): 5.45036, 0.8085, 0.72127
Dipole moment mu (Debye): 4.1476
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1433.304
Zero-point vibrational energy (Hartree): 0.082846
Internal energy at 0 K (Hartree): -377.492001
Internal energy at 298.15 K (Hartree): -377.483881
Enthalpy at 298.15 K (Hartree): -377.482936
Free energy at 298.15 K (Hartree): -377.526087
Heat capacity at 298.15 K (cal/mol K): 26.756
Atomization energy at 0 K (kcal/mol): -1270.547592732
Atomization energy at 298.15 K (kcal/mol): -1276.117990125
Atomization enthalpy at 298.15 K (kcal/mol): -1282.635926108
Atomization free energy at 298.15 K (kcal/mol): -1191.305756212