Molecule SMILES: CC1CC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.87467, 1.30307, 1.06619
Dipole moment mu (Debye): 4.3616
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1195.9844
Zero-point vibrational energy (Hartree): 0.171828
Internal energy at 0 K (Hartree): -366.012191
Internal energy at 298.15 K (Hartree): -366.003643
Enthalpy at 298.15 K (Hartree): -366.002699
Free energy at 298.15 K (Hartree): -366.045529
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1977.375612859
Atomization energy at 298.15 K (kcal/mol): -1989.7877408791
Atomization enthalpy at 298.15 K (kcal/mol): -2001.049644902
Atomization free energy at 298.15 K (kcal/mol): -1842.3030455911