Molecule SMILES: CC1(CO)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.23779, 1.34848, 0.99238
Dipole moment mu (Debye): 4.6532
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1232.3397
Zero-point vibrational energy (Hartree): 0.157388
Internal energy at 0 K (Hartree): -419.195039
Internal energy at 298.15 K (Hartree): -419.184696
Enthalpy at 298.15 K (Hartree): -419.183752
Free energy at 298.15 K (Hartree): -419.23013
Heat capacity at 298.15 K (cal/mol K): 37.446
Atomization energy at 0 K (kcal/mol): -1806.8343543841
Atomization energy at 298.15 K (kcal/mol): -1817.230295987
Atomization enthalpy at 298.15 K (kcal/mol): -1827.899204005
Atomization free energy at 298.15 K (kcal/mol): -1678.983160688