Molecule SMILES: CC1CCC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.62388, 1.31204, 1.04158
Dipole moment mu (Debye): 5.6987
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1188.7647
Zero-point vibrational energy (Hartree): 0.148
Internal energy at 0 K (Hartree): -402.001375
Internal energy at 298.15 K (Hartree): -401.992706
Enthalpy at 298.15 K (Hartree): -401.991761
Free energy at 298.15 K (Hartree): -402.03527
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1834.2552426661
Atomization energy at 298.15 K (kcal/mol): -1844.8137091001
Atomization enthalpy at 298.15 K (kcal/mol): -1854.888993604
Atomization free energy at 298.15 K (kcal/mol): -1712.6471360111