Molecule SMILES: C#CCCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.40288, 0.78439, 0.64243
Dipole moment mu (Debye): 0.6728
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1644.6355
Zero-point vibrational energy (Hartree): 0.120058
Internal energy at 0 K (Hartree): -400.639605
Internal energy at 298.15 K (Hartree): -400.62965
Enthalpy at 298.15 K (Hartree): -400.628706
Free energy at 298.15 K (Hartree): -400.675143
Heat capacity at 298.15 K (cal/mol K): 35.658
Atomization energy at 0 K (kcal/mol): -1607.58393165
Atomization energy at 298.15 K (kcal/mol): -1615.5583160221
Atomization enthalpy at 298.15 K (kcal/mol): -1624.448236025
Atomization free energy at 298.15 K (kcal/mol): -1500.377784054