Molecule SMILES: C#CCN=COCC#C
Rotational constants A, B, C (GHz): 2.70859, 0.84941, 0.71231
Dipole moment mu (Debye): 2.5717
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1570.5925
Zero-point vibrational energy (Hartree): 0.120148
Internal energy at 0 K (Hartree): -400.660122
Internal energy at 298.15 K (Hartree): -400.650214
Enthalpy at 298.15 K (Hartree): -400.64927
Free energy at 298.15 K (Hartree): -400.696382
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1620.4585338031
Atomization energy at 298.15 K (kcal/mol): -1628.462411098
Atomization enthalpy at 298.15 K (kcal/mol): -1637.352331101
Atomization free energy at 298.15 K (kcal/mol): -1513.7054477051