Molecule SMILES: CCCC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.23758, 1.02101, 0.92393
Dipole moment mu (Debye): 5.3153
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1421.3587
Zero-point vibrational energy (Hartree): 0.167563
Internal energy at 0 K (Hartree): -403.179362
Internal energy at 298.15 K (Hartree): -403.168589
Enthalpy at 298.15 K (Hartree): -403.167645
Free energy at 298.15 K (Hartree): -403.21589
Heat capacity at 298.15 K (cal/mol K): 37.474
Atomization energy at 0 K (kcal/mol): -1945.6010671351
Atomization energy at 298.15 K (kcal/mol): -1956.6163601211
Atomization enthalpy at 298.15 K (kcal/mol): -1967.878264144
Atomization free energy at 298.15 K (kcal/mol): -1812.2742299051