Molecule SMILES: OC12CC1C(C=C2)C#N
Rotational constants A, B, C (GHz): 3.24439, 1.19777, 1.14383
Dipole moment mu (Debye): 5.381
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1112.5303
Zero-point vibrational energy (Hartree): 0.124661
Internal energy at 0 K (Hartree): -400.750102
Internal energy at 298.15 K (Hartree): -400.742313
Enthalpy at 298.15 K (Hartree): -400.741368
Free energy at 298.15 K (Hartree): -400.782331
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1676.9217936231
Atomization energy at 298.15 K (kcal/mol): -1686.2553624891
Atomization enthalpy at 298.15 K (kcal/mol): -1695.144654983
Atomization free energy at 298.15 K (kcal/mol): -1567.6392187461