Molecule SMILES: CC1CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.858, 1.68688, 1.5055
Dipole moment mu (Debye): 4.475
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 951.442
Zero-point vibrational energy (Hartree): 0.15404
Internal energy at 0 K (Hartree): -343.985744
Internal energy at 298.15 K (Hartree): -343.97726
Enthalpy at 298.15 K (Hartree): -343.976315
Free energy at 298.15 K (Hartree): -344.018271
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1716.0237619401
Atomization energy at 298.15 K (kcal/mol): -1726.6976900301
Atomization enthalpy at 298.15 K (kcal/mol): -1736.773602043
Atomization free energy at 298.15 K (kcal/mol): -1595.9467772451