Molecule SMILES: OC1CC2C(CC12)C#N
Rotational constants A, B, C (GHz): 4.4864, 1.01472, 0.93081
Dipole moment mu (Debye): 5.09
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1251.9334
Zero-point vibrational energy (Hartree): 0.148467
Internal energy at 0 K (Hartree): -401.933674
Internal energy at 298.15 K (Hartree): -401.925476
Enthalpy at 298.15 K (Hartree): -401.924532
Free energy at 298.15 K (Hartree): -401.966979
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1791.7722558571
Atomization energy at 298.15 K (kcal/mol): -1802.62627903
Atomization enthalpy at 298.15 K (kcal/mol): -1812.702191043
Atomization free energy at 298.15 K (kcal/mol): -1669.793918892