Molecule SMILES: CC1(CCC1C=O)C#N
Rotational constants A, B, C (GHz): 2.09923, 1.45516, 1.15547
Dipole moment mu (Debye): 4.8772
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1143.3292
Zero-point vibrational energy (Hartree): 0.146167
Internal energy at 0 K (Hartree): -401.964834
Internal energy at 298.15 K (Hartree): -401.955719
Enthalpy at 298.15 K (Hartree): -401.954774
Free energy at 298.15 K (Hartree): -401.998925
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1811.3254362971
Atomization energy at 298.15 K (kcal/mol): -1821.6040337171
Atomization enthalpy at 298.15 K (kcal/mol): -1831.679318221
Atomization free energy at 298.15 K (kcal/mol): -1689.8403214061