Molecule SMILES: OC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.72098, 1.36258, 1.24194
Dipole moment mu (Debye): 4.2367
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 952.0751
Zero-point vibrational energy (Hartree): 0.119387
Internal energy at 0 K (Hartree): -362.646903
Internal energy at 298.15 K (Hartree): -362.639657
Enthalpy at 298.15 K (Hartree): -362.638713
Free energy at 298.15 K (Hartree): -362.678305
Heat capacity at 298.15 K (cal/mol K): 27.303
Atomization energy at 0 K (kcal/mol): -1516.0115432801
Atomization energy at 298.15 K (kcal/mol): -1524.7966692801
Atomization enthalpy at 298.15 K (kcal/mol): -1533.094220787
Atomization free energy at 298.15 K (kcal/mol): -1415.3371368651