Molecule SMILES: C#CCOCC#CC#N
Rotational constants A, B, C (GHz): 6.46509, 0.49637, 0.46365
Dipole moment mu (Debye): 5.4037
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 2168.7603
Zero-point vibrational energy (Hartree): 0.097799
Internal energy at 0 K (Hartree): -399.474951
Internal energy at 298.15 K (Hartree): -399.465405
Enthalpy at 298.15 K (Hartree): -399.46446
Free energy at 298.15 K (Hartree): -399.510795
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1504.604684678
Atomization energy at 298.15 K (kcal/mol): -1511.058614743
Atomization enthalpy at 298.15 K (kcal/mol): -1518.761915227
Atomization free energy at 298.15 K (kcal/mol): -1410.961516608