Molecule SMILES: OC12CC3C(C1)C23C#N
Rotational constants A, B, C (GHz): 2.63468, 1.59368, 1.34394
Dipole moment mu (Debye): 5.6667
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 992.4392
Zero-point vibrational energy (Hartree): 0.124675
Internal energy at 0 K (Hartree): -400.714759
Internal energy at 298.15 K (Hartree): -400.707067
Enthalpy at 298.15 K (Hartree): -400.706123
Free energy at 298.15 K (Hartree): -400.747064
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1654.7437430361
Atomization energy at 298.15 K (kcal/mol): -1664.1381802751
Atomization enthalpy at 298.15 K (kcal/mol): -1673.028100278
Atomization free energy at 298.15 K (kcal/mol): -1545.5088588431