Molecule SMILES: CC(COC(C)=O)C#N
Rotational constants A, B, C (GHz): 4.12064, 0.77454, 0.75609
Dipole moment mu (Debye): 4.433
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1541.3186
Zero-point vibrational energy (Hartree): 0.145053
Internal energy at 0 K (Hartree): -439.143175
Internal energy at 298.15 K (Hartree): -439.13282
Enthalpy at 298.15 K (Hartree): -439.131875
Free energy at 298.15 K (Hartree): -439.180571
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -1786.5601661031
Atomization energy at 298.15 K (kcal/mol): -1796.060024854
Atomization enthalpy at 298.15 K (kcal/mol): -1806.135309358
Atomization free energy at 298.15 K (kcal/mol): -1666.892944785