Molecule SMILES: C1CC1C2(CC2)C#N
Rotational constants A, B, C (GHz): 2.79128, 1.95114, 1.40404
Dipole moment mu (Debye): 3.9977
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 934.6755
Zero-point vibrational energy (Hartree): 0.142454
Internal energy at 0 K (Hartree): -326.716417
Internal energy at 298.15 K (Hartree): -326.708671
Enthalpy at 298.15 K (Hartree): -326.707727
Free energy at 298.15 K (Hartree): -326.748681
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1695.965436755
Atomization energy at 298.15 K (kcal/mol): -1706.214541252
Atomization enthalpy at 298.15 K (kcal/mol): -1715.698084769
Atomization free energy at 298.15 K (kcal/mol): -1582.717004998