Molecule SMILES: OC1(CC2CCC12)C#N
Rotational constants A, B, C (GHz): 3.29076, 1.28005, 1.161
Dipole moment mu (Debye): 3.352
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1109.0467
Zero-point vibrational energy (Hartree): 0.147876
Internal energy at 0 K (Hartree): -401.931851
Internal energy at 298.15 K (Hartree): -401.923614
Enthalpy at 298.15 K (Hartree): -401.922669
Free energy at 298.15 K (Hartree): -401.964769
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1790.6283069501
Atomization energy at 298.15 K (kcal/mol): -1801.4578572721
Atomization enthalpy at 298.15 K (kcal/mol): -1811.533141776
Atomization free energy at 298.15 K (kcal/mol): -1668.407124002