Molecule SMILES: CC(O)C1(CCN1)C#N
Rotational constants A, B, C (GHz): 1.90653, 1.74858, 1.13848
Dipole moment mu (Debye): 4.2264
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1134.762
Zero-point vibrational energy (Hartree): 0.158503
Internal energy at 0 K (Hartree): -419.194456
Internal energy at 298.15 K (Hartree): -419.184965
Enthalpy at 298.15 K (Hartree): -419.184021
Free energy at 298.15 K (Hartree): -419.228431
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -1806.4685166371
Atomization energy at 298.15 K (kcal/mol): -1817.3990959081
Atomization enthalpy at 298.15 K (kcal/mol): -1828.068003926
Atomization free energy at 298.15 K (kcal/mol): -1677.9170228971