Molecule SMILES: CCC1CC1C(C)C#N
Rotational constants A, B, C (GHz): 3.17888, 0.85132, 0.7524
Dipole moment mu (Debye): 4.2771
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1597.708
Zero-point vibrational energy (Hartree): 0.193095
Internal energy at 0 K (Hartree): -367.226452
Internal energy at 298.15 K (Hartree): -367.216102
Enthalpy at 298.15 K (Hartree): -367.215157
Free energy at 298.15 K (Hartree): -367.262436
Heat capacity at 298.15 K (cal/mol K): 37.471
Atomization energy at 0 K (kcal/mol): -2111.4836987941
Atomization energy at 298.15 K (kcal/mol): -2124.5421610841
Atomization enthalpy at 298.15 K (kcal/mol): -2136.989429608
Atomization free energy at 298.15 K (kcal/mol): -1964.7005585681