Molecule SMILES: CC(CC#N)CC1CC1
Rotational constants A, B, C (GHz): 4.27614, 0.6702, 0.65182
Dipole moment mu (Debye): 4.127
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1783.1014
Zero-point vibrational energy (Hartree): 0.193507
Internal energy at 0 K (Hartree): -367.225293
Internal energy at 298.15 K (Hartree): -367.215217
Enthalpy at 298.15 K (Hartree): -367.214273
Free energy at 298.15 K (Hartree): -367.261171
Heat capacity at 298.15 K (cal/mol K): 36.735
Atomization energy at 0 K (kcal/mol): -2110.756415863
Atomization energy at 298.15 K (kcal/mol): -2123.986815619
Atomization enthalpy at 298.15 K (kcal/mol): -2136.434711652
Atomization free energy at 298.15 K (kcal/mol): -1963.906759683