Molecule SMILES: OC(C#CC#C)C1CN1
Rotational constants A, B, C (GHz): 4.34975, 0.71151, 0.6569
Dipole moment mu (Debye): 2.1676
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1663.5691
Zero-point vibrational energy (Hartree): 0.122422
Internal energy at 0 K (Hartree): -400.654478
Internal energy at 298.15 K (Hartree): -400.645124
Enthalpy at 298.15 K (Hartree): -400.64418
Free energy at 298.15 K (Hartree): -400.689262
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1616.916873007
Atomization energy at 298.15 K (kcal/mol): -1625.268390288
Atomization enthalpy at 298.15 K (kcal/mol): -1634.158310291
Atomization free energy at 298.15 K (kcal/mol): -1509.2375836251