Molecule SMILES: OC1C2CC(CC12)C#N
Rotational constants A, B, C (GHz): 3.99292, 1.10213, 1.07839
Dipole moment mu (Debye): 4.3983
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1157.9092
Zero-point vibrational energy (Hartree): 0.149532
Internal energy at 0 K (Hartree): -401.957091
Internal energy at 298.15 K (Hartree): -401.949101
Enthalpy at 298.15 K (Hartree): -401.948157
Free energy at 298.15 K (Hartree): -401.989947
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1806.4666341101
Atomization energy at 298.15 K (kcal/mol): -1817.4511791551
Atomization enthalpy at 298.15 K (kcal/mol): -1827.527091168
Atomization free energy at 298.15 K (kcal/mol): -1684.206545604