Molecule SMILES: OC12C=CCC1C2C#N
Rotational constants A, B, C (GHz): 2.3475, 1.67838, 1.33644
Dipole moment mu (Debye): 3.0542
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 998.1276
Zero-point vibrational energy (Hartree): 0.124664
Internal energy at 0 K (Hartree): -400.75596
Internal energy at 298.15 K (Hartree): -400.748192
Enthalpy at 298.15 K (Hartree): -400.747248
Free energy at 298.15 K (Hartree): -400.788018
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1680.5977413451
Atomization energy at 298.15 K (kcal/mol): -1689.9444879001
Atomization enthalpy at 298.15 K (kcal/mol): -1698.834407903
Atomization free energy at 298.15 K (kcal/mol): -1571.2078624291