Molecule SMILES: CC(=O)C1(CCC1)C#N
Rotational constants A, B, C (GHz): 1.93315, 1.76325, 1.15393
Dipole moment mu (Debye): 2.4531
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1119.2998
Zero-point vibrational energy (Hartree): 0.14622
Internal energy at 0 K (Hartree): -401.975838
Internal energy at 298.15 K (Hartree): -401.966589
Enthalpy at 298.15 K (Hartree): -401.965645
Free energy at 298.15 K (Hartree): -402.010382
Heat capacity at 298.15 K (cal/mol K): 33.292
Atomization energy at 0 K (kcal/mol): -1818.2305453331
Atomization energy at 298.15 K (kcal/mol): -1828.425056547
Atomization enthalpy at 298.15 K (kcal/mol): -1838.50096856
Atomization free energy at 298.15 K (kcal/mol): -1697.029692019