Molecule SMILES: CC1C2C3CC3C12C#N
Rotational constants A, B, C (GHz): 2.57528, 1.51577, 1.17701
Dipole moment mu (Debye): 4.5373
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1095.7423
Zero-point vibrational energy (Hartree): 0.148117
Internal energy at 0 K (Hartree): -364.752679
Internal energy at 298.15 K (Hartree): -364.744635
Enthalpy at 298.15 K (Hartree): -364.743691
Free energy at 298.15 K (Hartree): -364.785121
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1814.8721171651
Atomization energy at 298.15 K (kcal/mol): -1825.8234042331
Atomization enthalpy at 298.15 K (kcal/mol): -1835.899316246
Atomization free energy at 298.15 K (kcal/mol): -1692.6082636051