Molecule SMILES: CC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.53724, 1.3405, 1.22291
Dipole moment mu (Debye): 4.4868
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1010.4648
Zero-point vibrational energy (Hartree): 0.142928
Internal energy at 0 K (Hartree): -326.722119
Internal energy at 298.15 K (Hartree): -326.714598
Enthalpy at 298.15 K (Hartree): -326.713654
Free energy at 298.15 K (Hartree): -326.753705
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1699.5434930731
Atomization energy at 298.15 K (kcal/mol): -1709.9337870951
Atomization enthalpy at 298.15 K (kcal/mol): -1719.417330612
Atomization free energy at 298.15 K (kcal/mol): -1585.8696102141