Molecule SMILES: OC1C2CC3C2C13C#N
Rotational constants A, B, C (GHz): 2.85238, 1.59255, 1.24184
Dipole moment mu (Debye): 5.1237
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1006.0775
Zero-point vibrational energy (Hartree): 0.125322
Internal energy at 0 K (Hartree): -400.712661
Internal energy at 298.15 K (Hartree): -400.705208
Enthalpy at 298.15 K (Hartree): -400.704264
Free energy at 298.15 K (Hartree): -400.744488
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1653.4272291541
Atomization energy at 298.15 K (kcal/mol): -1662.9716410441
Atomization enthalpy at 298.15 K (kcal/mol): -1671.861561047
Atomization free energy at 298.15 K (kcal/mol): -1543.892395659