Molecule SMILES: COC=NCC#CC#C
Rotational constants A, B, C (GHz): 2.64518, 0.7241, 0.57253
Dipole moment mu (Debye): 2.4759
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1843.2559
Zero-point vibrational energy (Hartree): 0.120708
Internal energy at 0 K (Hartree): -400.681025
Internal energy at 298.15 K (Hartree): -400.670807
Enthalpy at 298.15 K (Hartree): -400.669863
Free energy at 298.15 K (Hartree): -400.717727
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1633.57535443
Atomization energy at 298.15 K (kcal/mol): -1641.384703935
Atomization enthalpy at 298.15 K (kcal/mol): -1650.274623938
Atomization free energy at 298.15 K (kcal/mol): -1527.09962731