Molecule SMILES: OCC#CC1CC1C#N
Rotational constants A, B, C (GHz): 2.91348, 0.81014, 0.68603
Dipole moment mu (Debye): 2.9271
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1613.4472
Zero-point vibrational energy (Hartree): 0.122932
Internal energy at 0 K (Hartree): -400.709451
Internal energy at 298.15 K (Hartree): -400.699936
Enthalpy at 298.15 K (Hartree): -400.698992
Free energy at 298.15 K (Hartree): -400.745634
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1651.4129252641
Atomization energy at 298.15 K (kcal/mol): -1659.663413596
Atomization enthalpy at 298.15 K (kcal/mol): -1668.553333599
Atomization free energy at 298.15 K (kcal/mol): -1544.6115209731