Molecule SMILES: CCC1(CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.03874, 1.57744, 1.0491
Dipole moment mu (Debye): 4.1489
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1179.5677
Zero-point vibrational energy (Hartree): 0.145864
Internal energy at 0 K (Hartree): -401.965492
Internal energy at 298.15 K (Hartree): -401.956068
Enthalpy at 298.15 K (Hartree): -401.955123
Free energy at 298.15 K (Hartree): -402.000183
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1811.7383372191
Atomization energy at 298.15 K (kcal/mol): -1821.8230343581
Atomization enthalpy at 298.15 K (kcal/mol): -1831.898318862
Atomization free energy at 298.15 K (kcal/mol): -1690.6297277281