Molecule SMILES: CC1(CC1)CCC#N
Rotational constants A, B, C (GHz): 4.78783, 0.98177, 0.91368
Dipole moment mu (Debye): 4.2576
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1294.202
Zero-point vibrational energy (Hartree): 0.164965
Internal energy at 0 K (Hartree): -327.939461
Internal energy at 298.15 K (Hartree): -327.930701
Enthalpy at 298.15 K (Hartree): -327.929757
Free energy at 298.15 K (Hartree): -327.97306
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1835.584934237
Atomization energy at 298.15 K (kcal/mol): -1846.9748500961
Atomization enthalpy at 298.15 K (kcal/mol): -1857.644385623
Atomization free energy at 298.15 K (kcal/mol): -1709.803265223