Molecule SMILES: OC1CCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.69128, 1.14324, 1.01075
Dipole moment mu (Debye): 4.6532
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1186.2842
Zero-point vibrational energy (Hartree): 0.14912
Internal energy at 0 K (Hartree): -401.965657
Internal energy at 298.15 K (Hartree): -401.957502
Enthalpy at 298.15 K (Hartree): -401.956558
Free energy at 298.15 K (Hartree): -401.998248
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1811.8418762041
Atomization energy at 298.15 K (kcal/mol): -1822.722882264
Atomization enthalpy at 298.15 K (kcal/mol): -1832.798794277
Atomization free energy at 298.15 K (kcal/mol): -1689.4154978131