Molecule SMILES: CC1(CCC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.73608, 1.23631, 1.11219
Dipole moment mu (Debye): 3.8576
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1171.9713
Zero-point vibrational energy (Hartree): 0.14622
Internal energy at 0 K (Hartree): -401.964361
Internal energy at 298.15 K (Hartree): -401.955126
Enthalpy at 298.15 K (Hartree): -401.954182
Free energy at 298.15 K (Hartree): -401.999011
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1811.0286245401
Atomization energy at 298.15 K (kcal/mol): -1821.2319208801
Atomization enthalpy at 298.15 K (kcal/mol): -1831.307832893
Atomization free energy at 298.15 K (kcal/mol): -1689.8942871801