Molecule SMILES: OC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 4.68848, 1.58056, 1.45348
Dipole moment mu (Debye): 3.8753
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 879.1
Zero-point vibrational energy (Hartree): 0.119146
Internal energy at 0 K (Hartree): -362.639324
Internal energy at 298.15 K (Hartree): -362.632162
Enthalpy at 298.15 K (Hartree): -362.631218
Free energy at 298.15 K (Hartree): -362.670426
Heat capacity at 298.15 K (cal/mol K): 27.28
Atomization energy at 0 K (kcal/mol): -1511.255652569
Atomization energy at 298.15 K (kcal/mol): -1520.093489325
Atomization enthalpy at 298.15 K (kcal/mol): -1528.391040832
Atomization free energy at 298.15 K (kcal/mol): -1410.3929934541