Molecule SMILES: CC#CCCC(=NO)C
Rotational constants A, B, C (GHz): 5.77314, 0.51419, 0.49182
Dipole moment mu (Debye): 0.6356
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 2235.0649
Zero-point vibrational energy (Hartree): 0.16699
Internal energy at 0 K (Hartree): -403.095329
Internal energy at 298.15 K (Hartree): -403.083878
Enthalpy at 298.15 K (Hartree): -403.082933
Free energy at 298.15 K (Hartree): -403.134835
Heat capacity at 298.15 K (cal/mol K): 38.611
Atomization energy at 0 K (kcal/mol): -1892.8696033381
Atomization energy at 298.15 K (kcal/mol): -1903.4594452221
Atomization enthalpy at 298.15 K (kcal/mol): -1914.720721736
Atomization free energy at 298.15 K (kcal/mol): -1761.4114879101