Molecule SMILES: CC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 3.68979, 1.73443, 1.5242
Dipole moment mu (Debye): 3.999
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 890.5879
Zero-point vibrational energy (Hartree): 0.142546
Internal energy at 0 K (Hartree): -326.715846
Internal energy at 298.15 K (Hartree): -326.708366
Enthalpy at 298.15 K (Hartree): -326.707422
Free energy at 298.15 K (Hartree): -326.747215
Heat capacity at 298.15 K (cal/mol K): 28.761
Atomization energy at 0 K (kcal/mol): -1695.607129116
Atomization energy at 298.15 K (kcal/mol): -1706.0231510071
Atomization enthalpy at 298.15 K (kcal/mol): -1715.506694524
Atomization free energy at 298.15 K (kcal/mol): -1581.797076804