Molecule SMILES: OC1CC1C#CC#N
Rotational constants A, B, C (GHz): 5.63991, 0.95431, 0.86714
Dipole moment mu (Debye): 4.8027
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1248.104
Zero-point vibrational energy (Hartree): 0.094323
Internal energy at 0 K (Hartree): -361.429889
Internal energy at 298.15 K (Hartree): -361.42184
Enthalpy at 298.15 K (Hartree): -361.420896
Free energy at 298.15 K (Hartree): -361.463051
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1380.1759250681
Atomization energy at 298.15 K (kcal/mol): -1386.680055853
Atomization enthalpy at 298.15 K (kcal/mol): -1393.79161535
Atomization free energy at 298.15 K (kcal/mol): -1293.976896265