Molecule SMILES: CC1(CC2(C1)CC2)C#N
Rotational constants A, B, C (GHz): 3.49879, 1.07402, 0.96575
Dipole moment mu (Debye): 4.1758
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1286.4608
Zero-point vibrational energy (Hartree): 0.170593
Internal energy at 0 K (Hartree): -366.010559
Internal energy at 298.15 K (Hartree): -366.001681
Enthalpy at 298.15 K (Hartree): -366.000737
Free energy at 298.15 K (Hartree): -366.044059
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1976.3515181711
Atomization energy at 298.15 K (kcal/mol): -1988.5565682211
Atomization enthalpy at 298.15 K (kcal/mol): -1999.818472244
Atomization free energy at 298.15 K (kcal/mol): -1841.3806073611