Molecule SMILES: OC1C2C3CC2C13C#N
Rotational constants A, B, C (GHz): 2.25839, 1.92339, 1.23595
Dipole moment mu (Debye): 5.2089
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1003.1635
Zero-point vibrational energy (Hartree): 0.124864
Internal energy at 0 K (Hartree): -400.683735
Internal energy at 298.15 K (Hartree): -400.676295
Enthalpy at 298.15 K (Hartree): -400.675351
Free energy at 298.15 K (Hartree): -400.715587
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1635.2759038201
Atomization energy at 298.15 K (kcal/mol): -1644.828473327
Atomization enthalpy at 298.15 K (kcal/mol): -1653.71839333
Atomization free energy at 298.15 K (kcal/mol): -1525.7567580501