Molecule SMILES: CC12C3C1C1C3C21C#N
Rotational constants A, B, C (GHz): 2.88047, 1.67361, 1.25746
Dipole moment mu (Debye): 4.5305
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 999.6583
Zero-point vibrational energy (Hartree): 0.12386
Internal energy at 0 K (Hartree): -363.525631
Internal energy at 298.15 K (Hartree): -363.5182
Enthalpy at 298.15 K (Hartree): -363.517256
Free energy at 298.15 K (Hartree): -363.557394
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1672.740073647
Atomization energy at 298.15 K (kcal/mol): -1682.2989182441
Atomization enthalpy at 298.15 K (kcal/mol): -1691.188838247
Atomization free energy at 298.15 K (kcal/mol): -1563.4211032481