Molecule SMILES: CC12C3CC1CC23C#N
Rotational constants A, B, C (GHz): 2.70566, 1.52955, 1.28103
Dipole moment mu (Debye): 4.5896
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1052.4656
Zero-point vibrational energy (Hartree): 0.148741
Internal energy at 0 K (Hartree): -364.790526
Internal energy at 298.15 K (Hartree): -364.78272
Enthalpy at 298.15 K (Hartree): -364.781776
Free energy at 298.15 K (Hartree): -364.822644
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1838.6214502881
Atomization energy at 298.15 K (kcal/mol): -1849.7220844981
Atomization enthalpy at 298.15 K (kcal/mol): -1859.797996511
Atomization free energy at 298.15 K (kcal/mol): -1716.1542838121