Molecule SMILES: CC#CC1COC1C#N
Rotational constants A, B, C (GHz): 2.47254, 1.13443, 0.84584
Dipole moment mu (Debye): 4.0545
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1361.7034
Zero-point vibrational energy (Hartree): 0.12278
Internal energy at 0 K (Hartree): -400.710742
Internal energy at 298.15 K (Hartree): -400.701327
Enthalpy at 298.15 K (Hartree): -400.700383
Free energy at 298.15 K (Hartree): -400.747263
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1652.223039383
Atomization energy at 298.15 K (kcal/mol): -1660.5362786151
Atomization enthalpy at 298.15 K (kcal/mol): -1669.426198618
Atomization free energy at 298.15 K (kcal/mol): -1545.633733134